5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C28H37ClN4O3S — CID 171424494

About 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171424494) has the molecular formula C28H37ClN4O3S and a molecular weight of 545.15 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 171424494
• Molecular Formula: C28H37ClN4O3S
• Molecular Weight: 545.15 g/mol
• Exact Mass: 544.23
• IUPAC Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC3CCC(C2)O3)s1
• InChI: InChI=1S/C28H37ClN4O3S/c1-16-23(12-19(29)15-30-16)31-17(2)25-9-10-26(37-25)28(35)33-24(11-18-5-3-4-6-18)27(34)32-20-13-21-7-8-22(14-20)36-21/h9-10,12,15,17-18,20-22,24,31H,3-8,11,13-14H2,1-2H3,(H,32,34)(H,33,35)/t17-,20?,21?,22?,24-/m0/s1
• InChIKey: BBFLDFNFNPWCIA-STWNTGLBSA-N
• XLogP: 5.78
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171424494) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC3CCC(C2)O3)s1.

What is the InChIKey of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is BBFLDFNFNPWCIA-STWNTGLBSA-N. The full InChI is InChI=1S/C28H37ClN4O3S/c1-16-23(12-19(29)15-30-16)31-17(2)25-9-10-26(37-25)28(35)33-24(11-18-5-3-4-6-18)27(34)32-20-13-21-7-8-22(14-20)36-21/h9-10,12,15,17-18,20-22,24,31H,3-8,11,13-14H2,1-2H3,(H,32,34)(H,33,35)/t17-,20?,21?,22?,24-/m0/s1.

What are the key properties of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 545.15 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(8-oxabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171424494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).