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

C21H23N5O2S — CID 52949738

IUPAC2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCC(=O)Nc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIInChI=1S/C21H23N5O2S/c1-12(27)25-14-5-2-4-13(8-14)18-9-16-19(29-18)17(20(22)28)11-24-21(16)26-15-6-3-7-23-10-15/h2,4-5,8-9,11,15,23H,3,6-7,10H2,1H3,(H2,22,28)(H,24,26)(H,25,27)/t15-/m0/s1
InChIKeyBCRCHZYRKRPLSJ-HNNXBMFYSA-N
MW409.52 g/mol
LogP3.18
Rot. Bonds5

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

2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 52949738) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID52949738
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCC(=O)Nc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIInChI=1S/C21H23N5O2S/c1-12(27)25-14-5-2-4-13(8-14)18-9-16-19(29-18)17(20(22)28)11-24-21(16)26-15-6-3-7-23-10-15/h2,4-5,8-9,11,15,23H,3,6-7,10H2,1H3,(H2,22,28)(H,24,26)(H,25,27)/t15-/m0/s1
InChIKeyBCRCHZYRKRPLSJ-HNNXBMFYSA-N
XLogP3.18
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (CID 52949738) is 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is CC(=O)Nc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1.
What is the InChIKey of 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is BCRCHZYRKRPLSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12(27)25-14-5-2-4-13(8-14)18-9-16-19(29-18)17(20(22)28)11-24-21(16)26-15-6-3-7-23-10-15/h2,4-5,8-9,11,15,23H,3,6-7,10H2,1H3,(H2,22,28)(H,24,26)(H,25,27)/t15-/m0/s1.
What are the key properties of 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 52949738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).