N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine

C13H23N3S — CID 113283361

IUPACN-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESCc1csc(NCCNC2CCCCCC2)n1
InChIInChI=1S/C13H23N3S/c1-11-10-17-13(16-11)15-9-8-14-12-6-4-2-3-5-7-12/h10,12,14H,2-9H2,1H3,(H,15,16)
InChIKeyRQLOVPVAFJMWKQ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.18
Rot. Bonds5

About N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine

N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine (PubChem CID 113283361) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine
PubChem CID113283361
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESCc1csc(NCCNC2CCCCCC2)n1
InChIInChI=1S/C13H23N3S/c1-11-10-17-13(16-11)15-9-8-14-12-6-4-2-3-5-7-12/h10,12,14H,2-9H2,1H3,(H,15,16)
InChIKeyRQLOVPVAFJMWKQ-UHFFFAOYSA-N
XLogP3.18
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine 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-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine (CID 113283361) is N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine is Cc1csc(NCCNC2CCCCCC2)n1.
What is the InChIKey of N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine?
The InChIKey is RQLOVPVAFJMWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11-10-17-13(16-11)15-9-8-14-12-6-4-2-3-5-7-12/h10,12,14H,2-9H2,1H3,(H,15,16).
What are the key properties of N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine?
N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine has a molecular weight of 253.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 113283361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).