3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C19H32N4O3S — CID 121240840

IUPAC3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccc(C)n1CCC(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C19H32N4O3S/c1-17-7-8-18(2)23(17)14-9-19(24)20-10-6-13-22(16-15-20)27(25,26)21-11-4-3-5-12-21/h7-8H,3-6,9-16H2,1-2H3
InChIKeyVVKJSYRMJDOGNW-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.76
Rot. Bonds5

About 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one

3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 121240840) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID121240840
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccc(C)n1CCC(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C19H32N4O3S/c1-17-7-8-18(2)23(17)14-9-19(24)20-10-6-13-22(16-15-20)27(25,26)21-11-4-3-5-12-21/h7-8H,3-6,9-16H2,1-2H3
InChIKeyVVKJSYRMJDOGNW-UHFFFAOYSA-N
XLogP1.76
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 118770208
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 24669751
4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 118761204
(3,5-dichloro-4-methylphenyl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 131917887
(5-methyl-2H-triazol-4-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 118793458
3-[3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 27163542
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 131929591
1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068802
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
CID 55860149
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 121240840) is 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is Cc1ccc(C)n1CCC(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is VVKJSYRMJDOGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-17-7-8-18(2)23(17)14-9-19(24)20-10-6-13-22(16-15-20)27(25,26)21-11-4-3-5-12-21/h7-8H,3-6,9-16H2,1-2H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 396.56 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 121240840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).