Chemical ID: 4902178

CCN(CC)C(=O)CSc1c2c(c3c4c(c(nc3s2)N5CCCC5)COC(C4)(C)C)ncn1
Chemical ID:
4902178
Name [?]:
None
SMILES [?]:
CCN(CC)C(=O)CSc1c2c(c3c4c(c(nc3s2)N5CCCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C24H31N5O2S2/c1-5-28(6-2)17(30)13-32-23-20-19(25-14-26-23)18-15-11-24(3,4)31-12-16(15)21(27-22(18)33-20)29-9-7-8-10-29/h14H,5-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,29,30,2,4,22,23,21,24,28,25,8,32,14,15,6,13,12,11,16,18,10,27,31,33,17,3,20,7,26,9,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33nCCNCCCOCSCCCCCCCNCSNCCCCCOCCCCNCN/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;s21;s22;s20s23;s15;s25;s26;s14s27;s27;s27;s12;d31;d10s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H31N5O2S2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.4832
Area:702.971
Solvation:-4.09107
Coulombic:-47.2153
Bond Count [?]
All:37
Single:30
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:485.667
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.37
LogP (Chemaxon):4.24

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Experimental Annotations

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Descriptor Annotations

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