2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C21H21N5O2S — CID 71098352

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccnc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C21H21N5O2S/c27-20(24-16-2-1-6-23-19(16)26-9-7-22-8-10-26)17-13-29-21(25-17)15-3-4-18-14(12-15)5-11-28-18/h1-4,6,12-13,22H,5,7-11H2,(H,24,27)
InChIKeyVVIQCBKAZPYKRJ-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.80
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 71098352) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID71098352
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccnc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C21H21N5O2S/c27-20(24-16-2-1-6-23-19(16)26-9-7-22-8-10-26)17-13-29-21(25-17)15-3-4-18-14(12-15)5-11-28-18/h1-4,6,12-13,22H,5,7-11H2,(H,24,27)
InChIKeyVVIQCBKAZPYKRJ-UHFFFAOYSA-N
XLogP2.80
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 71098352) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cccnc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VVIQCBKAZPYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-20(24-16-2-1-6-23-19(16)26-9-7-22-8-10-26)17-13-29-21(25-17)15-3-4-18-14(12-15)5-11-28-18/h1-4,6,12-13,22H,5,7-11H2,(H,24,27).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71098352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).