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Chemical ID: 5713516

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCC3)SCC(=O)Nc4ccc(cc4)C(=O)N

Chemical ID:

5713516

Name [?]:

4-[2-[[4-cyclopentyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzamide

SMILES [?]:

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCC3)SCC(=O)Nc4ccc(cc4)C(=O)N

InChi [?]:

InChI=1/C26H31N5O2S/c1-26(2,3)19-12-8-18(9-13-19)24-29-30-25(31(24)21-6-4-5-7-21)34-16-22(32)28-20-14-10-17(11-15-20)23(27)33/h8-15,21H,4-7,16H2,1-3H3,(H2,27,33)(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,3,4,18,19,17,20,7,9,28,30,6,10,27,31,22,29,8,5,26,16,23,32,11,14,2,34,25,12,13,15,24,33,21/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCCCCCCCCNNCNCCCCCSCCONCCCCCCCON/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s16s19;s14;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₅O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.542
Area:	733.914
Solvation:	-3.80589
Coulombic:	-60.814

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.623
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	6.49
LogP (Chemaxon):	4.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value