(1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone

C15H18N4O3S — CID 91924201

IUPAC(1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
SMILESCn1cnc(C(=O)N2CCCN(S(C)(=O)=O)c3ccccc32)c1
InChIInChI=1S/C15H18N4O3S/c1-17-10-12(16-11-17)15(20)18-8-5-9-19(23(2,21)22)14-7-4-3-6-13(14)18/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyZNOHNONYOKLSII-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.24
Rot. Bonds2

About (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone

(1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone (PubChem CID 91924201) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
PubChem CID91924201
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name(1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
SMILESCn1cnc(C(=O)N2CCCN(S(C)(=O)=O)c3ccccc32)c1
InChIInChI=1S/C15H18N4O3S/c1-17-10-12(16-11-17)15(20)18-8-5-9-19(23(2,21)22)14-7-4-3-6-13(14)18/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyZNOHNONYOKLSII-UHFFFAOYSA-N
XLogP1.24
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
The IUPAC name of (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone (CID 91924201) is (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
The canonical SMILES for (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone is Cn1cnc(C(=O)N2CCCN(S(C)(=O)=O)c3ccccc32)c1.
What is the InChIKey of (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
The InChIKey is ZNOHNONYOKLSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-17-10-12(16-11-17)15(20)18-8-5-9-19(23(2,21)22)14-7-4-3-6-13(14)18/h3-4,6-7,10-11H,5,8-9H2,1-2H3.
What are the key properties of (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
(1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone has a molecular weight of 334.40 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 91924201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).