(4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

C17H25N3OS — CID 73169037

IUPAC(4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCN1CCN(C(=O)N2CCSC(c3ccccc3)CC2)CC1
InChIInChI=1S/C17H25N3OS/c1-18-9-11-20(12-10-18)17(21)19-8-7-16(22-14-13-19)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyRVDLTLBMOKLQNN-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.53
Rot. Bonds1

About (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

(4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 73169037) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID73169037
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCN1CCN(C(=O)N2CCSC(c3ccccc3)CC2)CC1
InChIInChI=1S/C17H25N3OS/c1-18-9-11-20(12-10-18)17(21)19-8-7-16(22-14-13-19)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyRVDLTLBMOKLQNN-UHFFFAOYSA-N
XLogP2.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone 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-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 73169037) is (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is CN1CCN(C(=O)N2CCSC(c3ccccc3)CC2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is RVDLTLBMOKLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-18-9-11-20(12-10-18)17(21)19-8-7-16(22-14-13-19)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
(4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 319.47 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 73169037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).