(3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide

C15H25N5OS — CID 97219646

IUPAC(3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide
SMILESCN1CCN([C@H]2CCCCN(C(=O)Nc3nccs3)C2)CC1
InChIInChI=1S/C15H25N5OS/c1-18-7-9-19(10-8-18)13-4-2-3-6-20(12-13)15(21)17-14-16-5-11-22-14/h5,11,13H,2-4,6-10,12H2,1H3,(H,16,17,21)/t13-/m0/s1
InChIKeyXZHSVPJXHSMGNK-ZDUSSCGKSA-N
MW323.47 g/mol
LogP1.78
Rot. Bonds2

About (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide

(3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide (PubChem CID 97219646) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide
PubChem CID97219646
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name(3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide
SMILESCN1CCN([C@H]2CCCCN(C(=O)Nc3nccs3)C2)CC1
InChIInChI=1S/C15H25N5OS/c1-18-7-9-19(10-8-18)13-4-2-3-6-20(12-13)15(21)17-14-16-5-11-22-14/h5,11,13H,2-4,6-10,12H2,1H3,(H,16,17,21)/t13-/m0/s1
InChIKeyXZHSVPJXHSMGNK-ZDUSSCGKSA-N
XLogP1.78
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-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 (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide?
The IUPAC name of (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide (CID 97219646) is (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide.
What is the SMILES notation for (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide?
The canonical SMILES for (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide is CN1CCN([C@H]2CCCCN(C(=O)Nc3nccs3)C2)CC1.
What is the InChIKey of (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide?
The InChIKey is XZHSVPJXHSMGNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N5OS/c1-18-7-9-19(10-8-18)13-4-2-3-6-20(12-13)15(21)17-14-16-5-11-22-14/h5,11,13H,2-4,6-10,12H2,1H3,(H,16,17,21)/t13-/m0/s1.
What are the key properties of (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide?
(3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide has a molecular weight of 323.47 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 97219646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).