N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid

C15H27N3O2S2 — CID 154910023

IUPACN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid
SMILESCc1n[nH]c(C)c1CCCN(C)C1CSCCSC1.O=CO
InChIInChI=1S/C14H25N3S2.CH2O2/c1-11-14(12(2)16-15-11)5-4-6-17(3)13-9-18-7-8-19-10-13;2-1-3/h13H,4-10H2,1-3H3,(H,15,16);1H,(H,2,3)
InChIKeyMNRRZZCOTXILOR-UHFFFAOYSA-N
MW345.53 g/mol
LogP2.44
Rot. Bonds5

About N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid

N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid (PubChem CID 154910023) has the molecular formula C15H27N3O2S2 and a molecular weight of 345.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid
PubChem CID154910023
Molecular FormulaC15H27N3O2S2
Molecular Weight345.53 g/mol
Exact Mass345.15
IUPAC NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid
SMILESCc1n[nH]c(C)c1CCCN(C)C1CSCCSC1.O=CO
InChIInChI=1S/C14H25N3S2.CH2O2/c1-11-14(12(2)16-15-11)5-4-6-17(3)13-9-18-7-8-19-10-13;2-1-3/h13H,4-10H2,1-3H3,(H,15,16);1H,(H,2,3)
InChIKeyMNRRZZCOTXILOR-UHFFFAOYSA-N
XLogP2.44
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid 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-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid?
The IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid (CID 154910023) is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid.
What is the SMILES notation for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid?
The canonical SMILES for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid is Cc1n[nH]c(C)c1CCCN(C)C1CSCCSC1.O=CO.
What is the InChIKey of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid?
The InChIKey is MNRRZZCOTXILOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S2.CH2O2/c1-11-14(12(2)16-15-11)5-4-6-17(3)13-9-18-7-8-19-10-13;2-1-3/h13H,4-10H2,1-3H3,(H,15,16);1H,(H,2,3).
What are the key properties of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid?
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid has a molecular weight of 345.53 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1,4-dithiepan-6-amine;formic acid is sourced from PubChem (CID 154910023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).