trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide

C17H23N3OS — CID 158612174

IUPACtrans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide
SMILESN#CC[C@@H]1CCC[C@@H]1C(=O)Nc1ncc(C2CCCCC2)s1
InChIInChI=1S/C17H23N3OS/c18-10-9-12-7-4-8-14(12)16(21)20-17-19-11-15(22-17)13-5-2-1-3-6-13/h11-14H,1-9H2,(H,19,20,21)/t12-,14-/m0/s1
InChIKeyHWYVHFMDEKWGLO-JSGCOSHPSA-N
MW317.46 g/mol
LogP4.46
Rot. Bonds4

About trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide

trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide (PubChem CID 158612174) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide
PubChem CID158612174
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Nametrans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide
SMILESN#CC[C@@H]1CCC[C@@H]1C(=O)Nc1ncc(C2CCCCC2)s1
InChIInChI=1S/C17H23N3OS/c18-10-9-12-7-4-8-14(12)16(21)20-17-19-11-15(22-17)13-5-2-1-3-6-13/h11-14H,1-9H2,(H,19,20,21)/t12-,14-/m0/s1
InChIKeyHWYVHFMDEKWGLO-JSGCOSHPSA-N
XLogP4.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide (CID 158612174) is trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide is N#CC[C@@H]1CCC[C@@H]1C(=O)Nc1ncc(C2CCCCC2)s1.
What is the InChIKey of trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide?
The InChIKey is HWYVHFMDEKWGLO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H23N3OS/c18-10-9-12-7-4-8-14(12)16(21)20-17-19-11-15(22-17)13-5-2-1-3-6-13/h11-14H,1-9H2,(H,19,20,21)/t12-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide?
trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 158612174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).