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Chemical ID: 5998811

CCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3cccs3)c4ccccc4

Chemical ID:

5998811

Name [?]:

2-[4-oxo-1-phenyl-8-(2-thienylcarbonyl)-1,3,8-triazaspiro[4.5]dec-3-yl]-N-propyl-acetamide

SMILES [?]:

CCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3cccs3)c4ccccc4

InChi [?]:

InChI=1/C23H28N4O3S/c1-2-12-24-20(28)16-26-17-27(18-7-4-3-5-8-18)23(22(26)30)10-13-25(14-11-23)21(29)19-9-6-15-31-19/h3-9,15H,2,10-14,16-17H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,23,27,31,22,14,18,3,15,17,24,7,9,26,21,5,19,12,11,4,16,8,10,6,20,13,25/E:(4,5)(7,8)(10,11)(13,14)/rA:31cCCCNCOCNCNCCOCCNCCCOCCCCSCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s8s11;d12;s11;s14;s15;s16;s11s17;s16;d19;s19;d21;s22;d23;s21s24;s10;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0646
Area:	650.762
Solvation:	-4.20445
Coulombic:	-64.1584

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.56
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.11
LogP (Chemaxon):	1.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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