N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide

C26H33ClN4O3S — CID 171424427

About N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide

N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide (PubChem CID 171424427) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide
• PubChem CID: 171424427
• Molecular Formula: C26H33ClN4O3S
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide
• SMILES: COc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC23CC(C2)C3)s1
• InChI: InChI=1S/C26H33ClN4O3S/c1-15(29-20-10-18(27)14-28-25(20)34-2)21-7-8-22(35-21)24(33)30-19(9-16-5-3-4-6-16)23(32)31-26-11-17(12-26)13-26/h7-8,10,14-17,19,29H,3-6,9,11-13H2,1-2H3,(H,30,33)(H,31,32)/t15-,17?,19-,26?/m0/s1
• InChIKey: PLEOXYJJMOYHJA-AFRSCVRJSA-N
• XLogP: 5.33
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide (CID 171424427) is N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide is COc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC23CC(C2)C3)s1.

What is the InChIKey of N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?

The InChIKey is PLEOXYJJMOYHJA-AFRSCVRJSA-N. The full InChI is InChI=1S/C26H33ClN4O3S/c1-15(29-20-10-18(27)14-28-25(20)34-2)21-7-8-22(35-21)24(33)30-19(9-16-5-3-4-6-16)23(32)31-26-11-17(12-26)13-26/h7-8,10,14-17,19,29H,3-6,9,11-13H2,1-2H3,(H,30,33)(H,31,32)/t15-,17?,19-,26?/m0/s1.

What are the key properties of N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide?

N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide has a molecular weight of 517.10 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1-bicyclo[1.1.1]pentanylamino)-3-cyclopentyl-1-oxopropan-2-yl]-5-[(1S)-1-[(5-chloro-2-methoxy-3-pyridinyl)amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 171424427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).