N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide

C20H27N5OS — CID 71454285

IUPACN-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn(C(C)(C)C#N)nn2)CC1
InChIInChI=1S/C20H27N5OS/c1-14-5-7-16(8-6-14)20(4,22-18(26)15-9-10-27-12-15)17-11-25(24-23-17)19(2,3)13-21/h9-12,14,16H,5-8H2,1-4H3,(H,22,26)/t14?,16?,20-/m0/s1
InChIKeyRZXQRPPFIRFELC-SGHGTVFPSA-N
MW385.54 g/mol
LogP4.07
Rot. Bonds5

About N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide

N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (PubChem CID 71454285) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
PubChem CID71454285
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn(C(C)(C)C#N)nn2)CC1
InChIInChI=1S/C20H27N5OS/c1-14-5-7-16(8-6-14)20(4,22-18(26)15-9-10-27-12-15)17-11-25(24-23-17)19(2,3)13-21/h9-12,14,16H,5-8H2,1-4H3,(H,22,26)/t14?,16?,20-/m0/s1
InChIKeyRZXQRPPFIRFELC-SGHGTVFPSA-N
XLogP4.07
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
CID 53378493
N-[(1S)-1-[1-(cyanomethyl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
CID 69924862
N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide
CID 71459754
N-[(2S)-2-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-3-methylbutan-2-yl]thiophene-3-carboxamide
CID 16090560
N-[(1S)-1-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-1-cyclohexylethyl]thiophene-3-carboxamide
CID 16090562
N-[(1S)-1-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
CID 16090563
N-[(2S)-3-methyl-2-[1-[(2S)-1-oxohexan-2-yl]triazol-4-yl]butan-2-yl]thiophene-3-carboxamide
CID 11602978
N-[(1S)-1-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
CID 71450700
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-5-phenylthiophene-3-carboxamide
CID 71450701
N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
CID 71454284
N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
CID 71457841
N-[(1S)-1-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-1-cyclohexylethyl]thiophene-3-carboxamide
CID 71463202

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (CID 71454285) is N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is CC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn(C(C)(C)C#N)nn2)CC1.
What is the InChIKey of N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The InChIKey is RZXQRPPFIRFELC-SGHGTVFPSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-14-5-7-16(8-6-14)20(4,22-18(26)15-9-10-27-12-15)17-11-25(24-23-17)19(2,3)13-21/h9-12,14,16H,5-8H2,1-4H3,(H,22,26)/t14?,16?,20-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
N-[(1S)-1-[1-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide has a molecular weight of 385.54 g/mol, XLogP of 4.07, 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-(2-cyanopropan-2-yl)triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 71454285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).