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

C24H31ClN4O3S — CID 171424566

IUPAC5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2COC2)s1
InChIInChI=1S/C24H31ClN4O3S/c1-14-19(10-17(25)11-26-14)27-15(2)21-7-8-22(33-21)24(31)29-20(9-16-5-3-4-6-16)23(30)28-18-12-32-13-18/h7-8,10-11,15-16,18,20,27H,3-6,9,12-13H2,1-2H3,(H,28,30)(H,29,31)/t15-,20-/m0/s1
InChIKeyMOEPPNRSTOQKBV-YWZLYKJASA-N
MW491.06 g/mol
LogP4.47
Rot. Bonds9

About 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171424566) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID171424566
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC Name5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2COC2)s1
InChIInChI=1S/C24H31ClN4O3S/c1-14-19(10-17(25)11-26-14)27-15(2)21-7-8-22(33-21)24(31)29-20(9-16-5-3-4-6-16)23(30)28-18-12-32-13-18/h7-8,10-11,15-16,18,20,27H,3-6,9,12-13H2,1-2H3,(H,28,30)(H,29,31)/t15-,20-/m0/s1
InChIKeyMOEPPNRSTOQKBV-YWZLYKJASA-N
XLogP4.47
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)-3-cyclopentyl-1-(oxetan-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171424566) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-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-(oxetan-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-(oxetan-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)NC2COC2)s1.
What is the InChIKey of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is MOEPPNRSTOQKBV-YWZLYKJASA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-14-19(10-17(25)11-26-14)27-15(2)21-7-8-22(33-21)24(31)29-20(9-16-5-3-4-6-16)23(30)28-18-12-32-13-18/h7-8,10-11,15-16,18,20,27H,3-6,9,12-13H2,1-2H3,(H,28,30)(H,29,31)/t15-,20-/m0/s1.
What are the key properties of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 491.06 g/mol, XLogP of 4.47, 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-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171424566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).