N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

C17H13N3O3S2 — CID 20995404

IUPACN-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)nc1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13N3O3S2/c1-9-15(10-4-5-12-11(7-10)18-14(21)8-23-12)19-17(25-9)20-16(22)13-3-2-6-24-13/h2-7H,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyDXKCCNSSLGEDQQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.76
Rot. Bonds3

About N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 20995404) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID20995404
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC NameN-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)nc1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13N3O3S2/c1-9-15(10-4-5-12-11(7-10)18-14(21)8-23-12)19-17(25-9)20-16(22)13-3-2-6-24-13/h2-7H,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyDXKCCNSSLGEDQQ-UHFFFAOYSA-N
XLogP3.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 20995404) is N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is Cc1sc(NC(=O)c2cccs2)nc1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is DXKCCNSSLGEDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-9-15(10-4-5-12-11(7-10)18-14(21)8-23-12)19-17(25-9)20-16(22)13-3-2-6-24-13/h2-7H,8H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20995404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).