N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide

C10H14N4O3S — CID 71798112

IUPACN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1noc(CNC(=O)C2CSCCC(=O)N2)n1
InChIInChI=1S/C10H14N4O3S/c1-6-12-9(17-14-6)4-11-10(16)7-5-18-3-2-8(15)13-7/h7H,2-5H2,1H3,(H,11,16)(H,13,15)
InChIKeyPGPUNXFCAQIILC-UHFFFAOYSA-N
MW270.31 g/mol
LogP-0.38
Rot. Bonds3

About N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798112) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798112
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1noc(CNC(=O)C2CSCCC(=O)N2)n1
InChIInChI=1S/C10H14N4O3S/c1-6-12-9(17-14-6)4-11-10(16)7-5-18-3-2-8(15)13-7/h7H,2-5H2,1H3,(H,11,16)(H,13,15)
InChIKeyPGPUNXFCAQIILC-UHFFFAOYSA-N
XLogP-0.38
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-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 N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798112) is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide is Cc1noc(CNC(=O)C2CSCCC(=O)N2)n1.
What is the InChIKey of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is PGPUNXFCAQIILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-6-12-9(17-14-6)4-11-10(16)7-5-18-3-2-8(15)13-7/h7H,2-5H2,1H3,(H,11,16)(H,13,15).
What are the key properties of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 270.31 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).