4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide

C18H25N5O3S — CID 91629440

IUPAC4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)NCCc3ccccc3)CC2)cn1
InChIInChI=1S/C18H25N5O3S/c1-21-15-17(14-20-21)27(25,26)23-11-5-10-22(12-13-23)18(24)19-9-8-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,19,24)
InChIKeyJKJRFORHPBIMJL-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.07
Rot. Bonds5

About 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide

4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 91629440) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
PubChem CID91629440
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)NCCc3ccccc3)CC2)cn1
InChIInChI=1S/C18H25N5O3S/c1-21-15-17(14-20-21)27(25,26)23-11-5-10-22(12-13-23)18(24)19-9-8-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,19,24)
InChIKeyJKJRFORHPBIMJL-UHFFFAOYSA-N
XLogP1.07
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide 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-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide (CID 91629440) is 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide is Cn1cc(S(=O)(=O)N2CCCN(C(=O)NCCc3ccccc3)CC2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is JKJRFORHPBIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-21-15-17(14-20-21)27(25,26)23-11-5-10-22(12-13-23)18(24)19-9-8-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,19,24).
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)sulfonyl-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91629440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).