6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C31H28N4O3S2 — CID 131971853

IUPAC6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCO3)sc1CCCCc1ccccc1
InChIInChI=1S/C31H28N4O3S2/c1-20(36)28-27(14-7-5-11-21-9-3-2-4-10-21)39-29(33-28)22-15-16-25-24(19-22)35(17-18-38-25)31(37)34-30-32-23-12-6-8-13-26(23)40-30/h2-4,6,8-10,12-13,15-16,19H,5,7,11,14,17-18H2,1H3,(H,32,34,37)
InChIKeyXWFORAQODVVGFR-UHFFFAOYSA-N
MW568.72 g/mol
LogP7.62
Rot. Bonds8

About 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 131971853) has the molecular formula C31H28N4O3S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID131971853
Molecular FormulaC31H28N4O3S2
Molecular Weight568.72 g/mol
Exact Mass568.16
IUPAC Name6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCO3)sc1CCCCc1ccccc1
InChIInChI=1S/C31H28N4O3S2/c1-20(36)28-27(14-7-5-11-21-9-3-2-4-10-21)39-29(33-28)22-15-16-25-24(19-22)35(17-18-38-25)31(37)34-30-32-23-12-6-8-13-26(23)40-30/h2-4,6,8-10,12-13,15-16,19H,5,7,11,14,17-18H2,1H3,(H,32,34,37)
InChIKeyXWFORAQODVVGFR-UHFFFAOYSA-N
XLogP7.62
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 131971853) is 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCO3)sc1CCCCc1ccccc1.
What is the InChIKey of 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is XWFORAQODVVGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S2/c1-20(36)28-27(14-7-5-11-21-9-3-2-4-10-21)39-29(33-28)22-15-16-25-24(19-22)35(17-18-38-25)31(37)34-30-32-23-12-6-8-13-26(23)40-30/h2-4,6,8-10,12-13,15-16,19H,5,7,11,14,17-18H2,1H3,(H,32,34,37).
What are the key properties of 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 131971853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).