2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

C21H21N5OS — CID 52942464

IUPAC2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc4[nH]ccc34)sc12
InChIInChI=1S/C21H21N5OS/c22-20(27)16-11-25-21(26-12-3-2-7-23-10-12)15-9-18(28-19(15)16)14-4-1-5-17-13(14)6-8-24-17/h1,4-6,8-9,11-12,23-24H,2-3,7,10H2,(H2,22,27)(H,25,26)/t12-/m0/s1
InChIKeyUMYQJKFKDGYYNW-LBPRGKRZSA-N
MW391.50 g/mol
LogP3.71
Rot. Bonds4

About 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 52942464) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID52942464
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc4[nH]ccc34)sc12
InChIInChI=1S/C21H21N5OS/c22-20(27)16-11-25-21(26-12-3-2-7-23-10-12)15-9-18(28-19(15)16)14-4-1-5-17-13(14)6-8-24-17/h1,4-6,8-9,11-12,23-24H,2-3,7,10H2,(H2,22,27)(H,25,26)/t12-/m0/s1
InChIKeyUMYQJKFKDGYYNW-LBPRGKRZSA-N
XLogP3.71
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (CID 52942464) is 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc4[nH]ccc34)sc12.
What is the InChIKey of 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is UMYQJKFKDGYYNW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N5OS/c22-20(27)16-11-25-21(26-12-3-2-7-23-10-12)15-9-18(28-19(15)16)14-4-1-5-17-13(14)6-8-24-17/h1,4-6,8-9,11-12,23-24H,2-3,7,10H2,(H2,22,27)(H,25,26)/t12-/m0/s1.
What are the key properties of 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 52942464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).