4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide

C16H18N4O3S — CID 82033953

IUPAC4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)CCCN)n3)cc2NC1=O
InChIInChI=1S/C16H18N4O3S/c1-9-15(22)18-11-7-10(4-5-13(11)23-9)12-8-24-16(19-12)20-14(21)3-2-6-17/h4-5,7-9H,2-3,6,17H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyIKWQMODCWIVBQS-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.21
Rot. Bonds5

About 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide

4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 82033953) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID82033953
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)CCCN)n3)cc2NC1=O
InChIInChI=1S/C16H18N4O3S/c1-9-15(22)18-11-7-10(4-5-13(11)23-9)12-8-24-16(19-12)20-14(21)3-2-6-17/h4-5,7-9H,2-3,6,17H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyIKWQMODCWIVBQS-UHFFFAOYSA-N
XLogP2.21
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (CID 82033953) is 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is CC1Oc2ccc(-c3csc(NC(=O)CCCN)n3)cc2NC1=O.
What is the InChIKey of 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is IKWQMODCWIVBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-9-15(22)18-11-7-10(4-5-13(11)23-9)12-8-24-16(19-12)20-14(21)3-2-6-17/h4-5,7-9H,2-3,6,17H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 346.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 82033953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).