2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

C20H22N4O3S2 — CID 52946126

IUPAC2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C20H22N4O3S2/c1-29(26,27)14-6-4-12(5-7-14)17-9-15-18(28-17)16(19(21)25)11-23-20(15)24-13-3-2-8-22-10-13/h4-7,9,11,13,22H,2-3,8,10H2,1H3,(H2,21,25)(H,23,24)/t13-/m0/s1
InChIKeyMBKOMAZNHTVKCU-ZDUSSCGKSA-N
MW430.56 g/mol
LogP2.63
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 52946126) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID52946126
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C20H22N4O3S2/c1-29(26,27)14-6-4-12(5-7-14)17-9-15-18(28-17)16(19(21)25)11-23-20(15)24-13-3-2-8-22-10-13/h4-7,9,11,13,22H,2-3,8,10H2,1H3,(H2,21,25)(H,23,24)/t13-/m0/s1
InChIKeyMBKOMAZNHTVKCU-ZDUSSCGKSA-N
XLogP2.63
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (CID 52946126) is 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is CS(=O)(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is MBKOMAZNHTVKCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-29(26,27)14-6-4-12(5-7-14)17-9-15-18(28-17)16(19(21)25)11-23-20(15)24-13-3-2-8-22-10-13/h4-7,9,11,13,22H,2-3,8,10H2,1H3,(H2,21,25)(H,23,24)/t13-/m0/s1.
What are the key properties of 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 52946126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).