N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine

C18H26N4S — CID 75383247

IUPACN,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine
SMILESCN(C)C(CNC1CSCCc2ccccc21)c1cnn(C)c1
InChIInChI=1S/C18H26N4S/c1-21(2)18(15-10-20-22(3)12-15)11-19-17-13-23-9-8-14-6-4-5-7-16(14)17/h4-7,10,12,17-19H,8-9,11,13H2,1-3H3
InChIKeyMOPWHTRXMHKEDP-UHFFFAOYSA-N
MW330.50 g/mol
LogP2.64
Rot. Bonds5

About N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine

N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine (PubChem CID 75383247) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine
PubChem CID75383247
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC NameN,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine
SMILESCN(C)C(CNC1CSCCc2ccccc21)c1cnn(C)c1
InChIInChI=1S/C18H26N4S/c1-21(2)18(15-10-20-22(3)12-15)11-19-17-13-23-9-8-14-6-4-5-7-16(14)17/h4-7,10,12,17-19H,8-9,11,13H2,1-3H3
InChIKeyMOPWHTRXMHKEDP-UHFFFAOYSA-N
XLogP2.64
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine (CID 75383247) is N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine is CN(C)C(CNC1CSCCc2ccccc21)c1cnn(C)c1.
What is the InChIKey of N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine?
The InChIKey is MOPWHTRXMHKEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-21(2)18(15-10-20-22(3)12-15)11-19-17-13-23-9-8-14-6-4-5-7-16(14)17/h4-7,10,12,17-19H,8-9,11,13H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine?
N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine has a molecular weight of 330.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 75383247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).