(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C16H25N3O3S — CID 110809950

IUPAC(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)n1C1CC1
InChIInChI=1S/C16H25N3O3S/c1-12-11-15(13(2)19(12)14-5-6-14)16(20)17-7-4-8-18(10-9-17)23(3,21)22/h11,14H,4-10H2,1-3H3
InChIKeyHTDMYPWIHCWTHD-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.55
Rot. Bonds3

About (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110809950) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110809950
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)n1C1CC1
InChIInChI=1S/C16H25N3O3S/c1-12-11-15(13(2)19(12)14-5-6-14)16(20)17-7-4-8-18(10-9-17)23(3,21)22/h11,14H,4-10H2,1-3H3
InChIKeyHTDMYPWIHCWTHD-UHFFFAOYSA-N
XLogP1.55
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 112823559
cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806548
1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807392
ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809062
[4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 55564192
[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110815769
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone
CID 119401244
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 17454186
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561064
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110880478
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804556

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110809950) is (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)n1C1CC1.
What is the InChIKey of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HTDMYPWIHCWTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12-11-15(13(2)19(12)14-5-6-14)16(20)17-7-4-8-18(10-9-17)23(3,21)22/h11,14H,4-10H2,1-3H3.
What are the key properties of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 339.46 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110809950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).