N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide

C17H22N4O2S — CID 102552029

IUPACN-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1ccc2cnn(CCCNC(=O)C3CSCCC(=O)N3)c2c1
InChIInChI=1S/C17H22N4O2S/c1-12-3-4-13-10-19-21(15(13)9-12)7-2-6-18-17(23)14-11-24-8-5-16(22)20-14/h3-4,9-10,14H,2,5-8,11H2,1H3,(H,18,23)(H,20,22)
InChIKeyMIIQJQSXXQUMRS-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.47
Rot. Bonds5

About N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide

N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 102552029) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID102552029
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1ccc2cnn(CCCNC(=O)C3CSCCC(=O)N3)c2c1
InChIInChI=1S/C17H22N4O2S/c1-12-3-4-13-10-19-21(15(13)9-12)7-2-6-18-17(23)14-11-24-8-5-16(22)20-14/h3-4,9-10,14H,2,5-8,11H2,1H3,(H,18,23)(H,20,22)
InChIKeyMIIQJQSXXQUMRS-UHFFFAOYSA-N
XLogP1.47
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(6-methylindazol-1-yl)propyl]-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-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 102552029) is N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide is Cc1ccc2cnn(CCCNC(=O)C3CSCCC(=O)N3)c2c1.
What is the InChIKey of N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is MIIQJQSXXQUMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-3-4-13-10-19-21(15(13)9-12)7-2-6-18-17(23)14-11-24-8-5-16(22)20-14/h3-4,9-10,14H,2,5-8,11H2,1H3,(H,18,23)(H,20,22).
What are the key properties of N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 102552029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).