N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide

C25H39N5OS — CID 122668256

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccs2)CC1
InChIInChI=1S/C25H39N5OS/c1-18(2)24-28-27-19(3)30(24)21-11-14-29(15-12-21)16-13-22(23-10-7-17-32-23)26-25(31)20-8-5-4-6-9-20/h7,10,17-18,20-22H,4-6,8-9,11-16H2,1-3H3,(H,26,31)/t22-/m0/s1
InChIKeyRKKMUZKIODNUNJ-QFIPXVFZSA-N
MW457.69 g/mol
LogP5.24
Rot. Bonds8

About N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide (PubChem CID 122668256) has the molecular formula C25H39N5OS and a molecular weight of 457.69 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide
PubChem CID122668256
Molecular FormulaC25H39N5OS
Molecular Weight457.69 g/mol
Exact Mass457.29
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccs2)CC1
InChIInChI=1S/C25H39N5OS/c1-18(2)24-28-27-19(3)30(24)21-11-14-29(15-12-21)16-13-22(23-10-7-17-32-23)26-25(31)20-8-5-4-6-9-20/h7,10,17-18,20-22H,4-6,8-9,11-16H2,1-3H3,(H,26,31)/t22-/m0/s1
InChIKeyRKKMUZKIODNUNJ-QFIPXVFZSA-N
XLogP5.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.69
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide with MolForge

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Related Compounds

CCR5 antagonist 34
CID 91820689
N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
CID 122668190
N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]acetamide
CID 122668134
N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
CID 122668161
2-(4-fluorophenyl)-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide
CID 122668167
N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
CID 122668196
N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclopentanecarboxamide
CID 122668213
2-cyano-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]acetamide
CID 122668217
4,4-difluoro-N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
CID 126567253
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]cyclohexane-1-carboxamide
CID 126567264
N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
CID 126567277
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]cyclohexane-1-carboxamide
CID 126567286

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide (CID 122668256) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide is Cc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccs2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide?
The InChIKey is RKKMUZKIODNUNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H39N5OS/c1-18(2)24-28-27-19(3)30(24)21-11-14-29(15-12-21)16-13-22(23-10-7-17-32-23)26-25(31)20-8-5-4-6-9-20/h7,10,17-18,20-22H,4-6,8-9,11-16H2,1-3H3,(H,26,31)/t22-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide has a molecular weight of 457.69 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide is sourced from PubChem (CID 122668256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).