2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C21H19N5OS2 — CID 25096000

IUPAC2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C21H19N5OS2/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19/h1-6,11-13,22H,7-10H2,(H,24,27)
InChIKeyODOVYJKTSPVTPU-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.08
Rot. Bonds4

About 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 25096000) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID25096000
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C21H19N5OS2/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19/h1-6,11-13,22H,7-10H2,(H,24,27)
InChIKeyODOVYJKTSPVTPU-UHFFFAOYSA-N
XLogP4.08
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 25096000) is 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ODOVYJKTSPVTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19/h1-6,11-13,22H,7-10H2,(H,24,27).
What are the key properties of 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25096000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).