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

C27H41N5OS — CID 122668213

IUPACN-[(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
SMILESCc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCCC2)s1
InChIInChI=1S/C27H41N5OS/c1-17(2)26-30-29-19(4)32(26)23-15-21-10-11-22(16-23)31(21)14-13-24(25-12-9-18(3)34-25)28-27(33)20-7-5-6-8-20/h9,12,17,20-24H,5-8,10-11,13-16H2,1-4H3,(H,28,33)/t21-,22+,23?,24-/m0/s1
InChIKeyKTCAJGTZNURMKJ-UZLDWMDBSA-N
MW483.73 g/mol
LogP5.69
Rot. Bonds8

About 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

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 (PubChem CID 122668213) has the molecular formula C27H41N5OS and a molecular weight of 483.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID122668213
Molecular FormulaC27H41N5OS
Molecular Weight483.73 g/mol
Exact Mass483.30
IUPAC NameN-[(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
SMILESCc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCCC2)s1
InChIInChI=1S/C27H41N5OS/c1-17(2)26-30-29-19(4)32(26)23-15-21-10-11-22(16-23)31(21)14-13-24(25-12-9-18(3)34-25)28-27(33)20-7-5-6-8-20/h9,12,17,20-24H,5-8,10-11,13-16H2,1-4H3,(H,28,33)/t21-,22+,23?,24-/m0/s1
InChIKeyKTCAJGTZNURMKJ-UZLDWMDBSA-N
XLogP5.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCCC2)s1.
What is the InChIKey of 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?
The InChIKey is KTCAJGTZNURMKJ-UZLDWMDBSA-N. The full InChI is InChI=1S/C27H41N5OS/c1-17(2)26-30-29-19(4)32(26)23-15-21-10-11-22(16-23)31(21)14-13-24(25-12-9-18(3)34-25)28-27(33)20-7-5-6-8-20/h9,12,17,20-24H,5-8,10-11,13-16H2,1-4H3,(H,28,33)/t21-,22+,23?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.73 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122668213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).