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

C22H22N4O2S — CID 70694424

IUPAC4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)22-25-18(14-29-22)15-5-6-20-16(13-15)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
InChIKeyIAGDLLJNXRKNTL-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.41
Rot. Bonds4

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

4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide (PubChem CID 70694424) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide
PubChem CID70694424
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)22-25-18(14-29-22)15-5-6-20-16(13-15)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
InChIKeyIAGDLLJNXRKNTL-UHFFFAOYSA-N
XLogP3.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide (CID 70694424) is 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1nc(-c2ccc3c(c2)CCO3)cs1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is IAGDLLJNXRKNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)22-25-18(14-29-22)15-5-6-20-16(13-15)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide?
4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 70694424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).