N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide

C20H25N5OS — CID 53378493

IUPACN-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn(C3(C#N)CC3)nn2)CC1
InChIInChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14?,16?,19-/m0/s1
InChIKeyFPOLMOPYGFACGK-KJXMEXGPSA-N
MW383.52 g/mol
LogP3.82
Rot. Bonds5

About N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide

N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (PubChem CID 53378493) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
PubChem CID53378493
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC NameN-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn(C3(C#N)CC3)nn2)CC1
InChIInChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14?,16?,19-/m0/s1
InChIKeyFPOLMOPYGFACGK-KJXMEXGPSA-N
XLogP3.82
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (CID 53378493) is N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is CC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn(C3(C#N)CC3)nn2)CC1.
What is the InChIKey of N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The InChIKey is FPOLMOPYGFACGK-KJXMEXGPSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14?,16?,19-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 53378493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).