5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide

C27H34ClN5O2S — CID 171424476

IUPAC5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CCC(C#N)C2)s1
InChIInChI=1S/C27H34ClN5O2S/c1-16-22(13-20(28)15-30-16)31-17(2)24-9-10-25(36-24)27(35)33-23(12-18-5-3-4-6-18)26(34)32-21-8-7-19(11-21)14-29/h9-10,13,15,17-19,21,23,31H,3-8,11-12H2,1-2H3,(H,32,34)(H,33,35)/t17-,19?,21?,23-/m0/s1
InChIKeyYSFKLLQJLYEDFE-RYQHOZGESA-N
MW528.12 g/mol
LogP5.77
Rot. Bonds9

About 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171424476) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID171424476
Molecular FormulaC27H34ClN5O2S
Molecular Weight528.12 g/mol
Exact Mass527.21
IUPAC Name5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CCC(C#N)C2)s1
InChIInChI=1S/C27H34ClN5O2S/c1-16-22(13-20(28)15-30-16)31-17(2)24-9-10-25(36-24)27(35)33-23(12-18-5-3-4-6-18)26(34)32-21-8-7-19(11-21)14-29/h9-10,13,15,17-19,21,23,31H,3-8,11-12H2,1-2H3,(H,32,34)(H,33,35)/t17-,19?,21?,23-/m0/s1
InChIKeyYSFKLLQJLYEDFE-RYQHOZGESA-N
XLogP5.77
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.12
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171424476) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-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)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CCC(C#N)C2)s1.
What is the InChIKey of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is YSFKLLQJLYEDFE-RYQHOZGESA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c1-16-22(13-20(28)15-30-16)31-17(2)24-9-10-25(36-24)27(35)33-23(12-18-5-3-4-6-18)26(34)32-21-8-7-19(11-21)14-29/h9-10,13,15,17-19,21,23,31H,3-8,11-12H2,1-2H3,(H,32,34)(H,33,35)/t17-,19?,21?,23-/m0/s1.
What are the key properties of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 528.12 g/mol, XLogP of 5.77, 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)-1-[(3-cyanocyclopentyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171424476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).