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Chemical ID: 5925965

Cc1ccccc1n2c(nnc2SCCCC(=O)N3CCN(C(C3)C)C(=O)C4CCCCC4)c5ccco5

Chemical ID:

5925965

Name [?]:

1-(4-cyclohexylcarbonyl-3-methyl-piperazin-1-yl)-4-[[5-(2-furyl)-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

SMILES [?]:

Cc1ccccc1n2c(nnc2SCCCC(=O)N3CCN(C(C3)C)C(=O)C4CCCCC4)c5ccco5

InChi [?]:

InChI=1/C29H37N5O3S/c1-21-10-6-7-13-24(21)34-27(25-14-8-18-37-25)30-31-29(34)38-19-9-15-26(35)32-16-17-33(22(2)20-32)28(36)23-11-4-3-5-12-23/h6-8,10,13-14,18,22-23H,3-5,9,11-12,15-17,19-20H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,31,30,32,4,5,36,15,3,29,33,6,35,16,20,21,37,14,24,2,23,28,7,34,17,9,26,12,10,11,19,22,8,18,27,38,13/E:(4,5)(11,12)/rA:38cCCCCCCCNCNNCSCCCCONCCNCCCCOCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s23;s22;d26;s26;s28;s29;s30;s31;s28s32;s9;d34;s35;d36;s34s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₇N₅O₃S
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	14.9914
Area:	794.219
Solvation:	-4.86409
Coulombic:	-52.6279

Bond Count [?]

All:	42
Single:	33
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	535.702
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.12
LogP (Chemaxon):	4.25

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