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Chemical ID: 6030351

CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)N2CC3(CC2CC(C3)(C)C)C)C(=O)c4ccc(cc4)F

Chemical ID:

6030351

Name [?]:

4-fluoro-N-isopropyl-N-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonylmethyl]thiazol-2-yl]carbamoylmethyl]benzamide

SMILES [?]:

CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)N2CC3(CC2CC(C3)(C)C)C)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C27H35FN4O3S/c1-17(2)31(24(35)18-6-8-19(28)9-7-18)13-22(33)30-25-29-20(14-36-25)10-23(34)32-16-27(5)12-21(32)11-26(3,4)15-27/h6-9,14,17,21H,10-13,15-16H2,1-5H3,(H,29,30,33)

InChi Info:

AuxInfo=1/1/N:1,3,25,26,27,31,35,32,34,14,22,20,5,12,24,18,2,30,33,11,21,6,15,28,9,23,19,36,10,8,4,17,7,16,29,13/E:(1,2)(3,4)(6,7)(8,9)/rA:36cCCCNCCONCNCCSCCONCCCCCCCCCCCOCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;s19;s17s20;s21;s22;s19s23;s23;s23;s19;s4;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅FN₄O₃S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	11.9383
Area:	720.978
Solvation:	-6.08617
Coulombic:	-61.8385

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	514.656
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.4
LogP (Chemaxon):	4.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value