2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

C22H20N4O3S — CID 70683916

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C1CN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CCN1
InChIInChI=1S/C22H20N4O3S/c27-20-12-26(9-8-23-20)18-4-2-1-3-16(18)24-21(28)17-13-30-22(25-17)15-5-6-19-14(11-15)7-10-29-19/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,28)
InChIKeySROGSSMJCJBIIB-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.93
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 70683916) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID70683916
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C1CN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CCN1
InChIInChI=1S/C22H20N4O3S/c27-20-12-26(9-8-23-20)18-4-2-1-3-16(18)24-21(28)17-13-30-22(25-17)15-5-6-19-14(11-15)7-10-29-19/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,28)
InChIKeySROGSSMJCJBIIB-UHFFFAOYSA-N
XLogP2.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 70683916) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide is O=C1CN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CCN1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SROGSSMJCJBIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-20-12-26(9-8-23-20)18-4-2-1-3-16(18)24-21(28)17-13-30-22(25-17)15-5-6-19-14(11-15)7-10-29-19/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,28).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-oxopiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70683916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).