N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine

C19H20N4S — CID 15651071

IUPACN,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine
SMILESCN(C)Cc1nnc2n1-c1ccccc1SC(c1ccccc1)C2
InChIInChI=1S/C19H20N4S/c1-22(2)13-19-21-20-18-12-17(14-8-4-3-5-9-14)24-16-11-7-6-10-15(16)23(18)19/h3-11,17H,12-13H2,1-2H3
InChIKeyIEYMCEIUABRHJY-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.72
Rot. Bonds3

About N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine

N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine (PubChem CID 15651071) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine
PubChem CID15651071
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC NameN,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine
SMILESCN(C)Cc1nnc2n1-c1ccccc1SC(c1ccccc1)C2
InChIInChI=1S/C19H20N4S/c1-22(2)13-19-21-20-18-12-17(14-8-4-3-5-9-14)24-16-11-7-6-10-15(16)23(18)19/h3-11,17H,12-13H2,1-2H3
InChIKeyIEYMCEIUABRHJY-UHFFFAOYSA-N
XLogP3.72
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine?
The IUPAC name of N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine (CID 15651071) is N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine is CN(C)Cc1nnc2n1-c1ccccc1SC(c1ccccc1)C2.
What is the InChIKey of N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine?
The InChIKey is IEYMCEIUABRHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-22(2)13-19-21-20-18-12-17(14-8-4-3-5-9-14)24-16-11-7-6-10-15(16)23(18)19/h3-11,17H,12-13H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine?
N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine has a molecular weight of 336.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)methanamine is sourced from PubChem (CID 15651071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).