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

C21H19N5O2S — CID 42605644

IUPAC4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C21H19N5O2S/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)21-25-16(13-29-21)19-11-14-3-1-2-4-18(14)28-19/h1-6,11-13,22H,7-10H2,(H,24,27)
InChIKeyQLXLNWXFYSGSOE-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.61
Rot. Bonds4

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

4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 42605644) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID42605644
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C21H19N5O2S/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)21-25-16(13-29-21)19-11-14-3-1-2-4-18(14)28-19/h1-6,11-13,22H,7-10H2,(H,24,27)
InChIKeyQLXLNWXFYSGSOE-UHFFFAOYSA-N
XLogP3.61
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 42605644) is 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1nc(-c2cc3ccccc3o2)cs1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is QLXLNWXFYSGSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)21-25-16(13-29-21)19-11-14-3-1-2-4-18(14)28-19/h1-6,11-13,22H,7-10H2,(H,24,27).
What are the key properties of 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 42605644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).