N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C16H17N3O3S — CID 71878986

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cccc3c2OCC(=O)N3)n1
InChIInChI=1S/C16H17N3O3S/c1-16(2,3)11-8-23-15(18-11)19-14(21)9-5-4-6-10-13(9)22-7-12(20)17-10/h4-6,8H,7H2,1-3H3,(H,17,20)(H,18,19,21)
InChIKeyMJJBPABYVZEPLZ-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.02
Rot. Bonds2

About N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 71878986) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID71878986
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cccc3c2OCC(=O)N3)n1
InChIInChI=1S/C16H17N3O3S/c1-16(2,3)11-8-23-15(18-11)19-14(21)9-5-4-6-10-13(9)22-7-12(20)17-10/h4-6,8H,7H2,1-3H3,(H,17,20)(H,18,19,21)
InChIKeyMJJBPABYVZEPLZ-UHFFFAOYSA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 71878986) is N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide is CC(C)(C)c1csc(NC(=O)c2cccc3c2OCC(=O)N3)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is MJJBPABYVZEPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-16(2,3)11-8-23-15(18-11)19-14(21)9-5-4-6-10-13(9)22-7-12(20)17-10/h4-6,8H,7H2,1-3H3,(H,17,20)(H,18,19,21).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 71878986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).