(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone

C17H24N4O3S — CID 110809945

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
SMILESCC(C)n1cnc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C17H24N4O3S/c1-13(2)21-12-18-15-11-14(5-6-16(15)21)17(22)19-7-4-8-20(10-9-19)25(3,23)24/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyRMCXOBFJRSACMW-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.72
Rot. Bonds3

About (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone

(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone (PubChem CID 110809945) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
PubChem CID110809945
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
SMILESCC(C)n1cnc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C17H24N4O3S/c1-13(2)21-12-18-15-11-14(5-6-16(15)21)17(22)19-7-4-8-20(10-9-19)25(3,23)24/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyRMCXOBFJRSACMW-UHFFFAOYSA-N
XLogP1.72
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylsulfonylpiperazin-1-yl)-(1-propan-2-ylindol-5-yl)methanone
CID 71702232
[3-(aminomethyl)piperidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 75469363
[3-(methylamino)pyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 75495784
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
(2,6-dimethylpiperidin-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765727
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
N,N-dimethyl-4-(1-methylbenzimidazole-5-carbonyl)piperazine-1-sulfonamide
CID 110805086
3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809956
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807659
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897
3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110804558

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone (CID 110809945) is (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone is CC(C)n1cnc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc21.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone?
The InChIKey is RMCXOBFJRSACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-13(2)21-12-18-15-11-14(5-6-16(15)21)17(22)19-7-4-8-20(10-9-19)25(3,23)24/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone has a molecular weight of 364.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 110809945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).