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

C24H37N5OS — CID 122668227

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclopentanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCCC2)c2cccs2)CC1
InChIInChI=1S/C24H37N5OS/c1-17(2)23-27-26-18(3)29(23)20-10-13-28(14-11-20)15-12-21(22-9-6-16-31-22)25-24(30)19-7-4-5-8-19/h6,9,16-17,19-21H,4-5,7-8,10-15H2,1-3H3,(H,25,30)/t21-/m0/s1
InChIKeyIEXXOJWDDUOEFX-NRFANRHFSA-N
MW443.66 g/mol
LogP4.85
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]cyclopentanecarboxamide

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclopentanecarboxamide (PubChem CID 122668227) has the molecular formula C24H37N5OS and a molecular weight of 443.66 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]cyclopentanecarboxamide.

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]cyclopentanecarboxamide
PubChem CID122668227
Molecular FormulaC24H37N5OS
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclopentanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCCC2)c2cccs2)CC1
InChIInChI=1S/C24H37N5OS/c1-17(2)23-27-26-18(3)29(23)20-10-13-28(14-11-20)15-12-21(22-9-6-16-31-22)25-24(30)19-7-4-5-8-19/h6,9,16-17,19-21H,4-5,7-8,10-15H2,1-3H3,(H,25,30)/t21-/m0/s1
InChIKeyIEXXOJWDDUOEFX-NRFANRHFSA-N
XLogP4.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide (CID 122668227) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclopentanecarboxamide.
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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide is Cc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCCC2)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]cyclopentanecarboxamide?
The InChIKey is IEXXOJWDDUOEFX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-17(2)23-27-26-18(3)29(23)20-10-13-28(14-11-20)15-12-21(22-9-6-16-31-22)25-24(30)19-7-4-5-8-19/h6,9,16-17,19-21H,4-5,7-8,10-15H2,1-3H3,(H,25,30)/t21-/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]cyclopentanecarboxamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclopentanecarboxamide has a molecular weight of 443.66 g/mol, XLogP of 4.85, 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]cyclopentanecarboxamide is sourced from PubChem (CID 122668227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).