N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

C21H26N4O2S2 — CID 31128404

IUPACN-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)NC2(C#N)CCCC2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H26N4O2S2/c1-13(2)10-25-19(27)17-14-6-5-7-15(14)29-18(17)23-20(25)28-11-16(26)24-21(12-22)8-3-4-9-21/h13H,3-11H2,1-2H3,(H,24,26)
InChIKeyLCJSTXXDPTZJLW-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.65
Rot. Bonds6

About N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (PubChem CID 31128404) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
PubChem CID31128404
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC NameN-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)NC2(C#N)CCCC2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H26N4O2S2/c1-13(2)10-25-19(27)17-14-6-5-7-15(14)29-18(17)23-20(25)28-11-16(26)24-21(12-22)8-3-4-9-21/h13H,3-11H2,1-2H3,(H,24,26)
InChIKeyLCJSTXXDPTZJLW-UHFFFAOYSA-N
XLogP3.65
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18228559
N-(1-cyanocyclopentyl)-2-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 42980174
N-(1-cyanocyclohexyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4819519
(2R)-N-(1-cyanocyclohexyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7739149
4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2339808
(2S)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylpropanamide
CID 27367028
2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7896316
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817913
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809710
N-(1-cyanocyclohexyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide
CID 4819556
N-cyclopropyl-2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7896346

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 31128404) is N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)NC2(C#N)CCCC2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
The InChIKey is LCJSTXXDPTZJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-13(2)10-25-19(27)17-14-6-5-7-15(14)29-18(17)23-20(25)28-11-16(26)24-21(12-22)8-3-4-9-21/h13H,3-11H2,1-2H3,(H,24,26).
What are the key properties of N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?
N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide has a molecular weight of 430.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is sourced from PubChem (CID 31128404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).