4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide

C18H24N4O4S — CID 162631918

IUPAC4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)N1CCCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H24N4O4S/c23-17(19-12-14-6-11-27(24,25)13-14)21-7-3-8-22(10-9-21)18-20-15-4-1-2-5-16(15)26-18/h1-2,4-5,14H,3,6-13H2,(H,19,23)
InChIKeyKIFOGQYMGXMQLS-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.48
Rot. Bonds3

About 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide

4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 162631918) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID162631918
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)N1CCCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H24N4O4S/c23-17(19-12-14-6-11-27(24,25)13-14)21-7-3-8-22(10-9-21)18-20-15-4-1-2-5-16(15)26-18/h1-2,4-5,14H,3,6-13H2,(H,19,23)
InChIKeyKIFOGQYMGXMQLS-UHFFFAOYSA-N
XLogP1.48
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide (CID 162631918) is 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide is O=C(NCC1CCS(=O)(=O)C1)N1CCCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is KIFOGQYMGXMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c23-17(19-12-14-6-11-27(24,25)13-14)21-7-3-8-22(10-9-21)18-20-15-4-1-2-5-16(15)26-18/h1-2,4-5,14H,3,6-13H2,(H,19,23).
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide?
4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 162631918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).