1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C22H25N3O3S — CID 108546308

IUPAC1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(C(=O)c3cccs3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C22H25N3O3S/c26-20-14-18(16-25(20)15-17-6-2-1-3-7-17)21(27)23-9-5-10-24(12-11-23)22(28)19-8-4-13-29-19/h1-4,6-8,13,18H,5,9-12,14-16H2
InChIKeyYPFINSNPKAYKKU-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.47
Rot. Bonds4

About 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546308) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546308
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(C(=O)c3cccs3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C22H25N3O3S/c26-20-14-18(16-25(20)15-17-6-2-1-3-7-17)21(27)23-9-5-10-24(12-11-23)22(28)19-8-4-13-29-19/h1-4,6-8,13,18H,5,9-12,14-16H2
InChIKeyYPFINSNPKAYKKU-UHFFFAOYSA-N
XLogP2.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546319
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543326
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 97196301
1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546298
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
phenyl 4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 108568580

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546308) is 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCN(C(=O)c3cccs3)CC2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is YPFINSNPKAYKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20-14-18(16-25(20)15-17-6-2-1-3-7-17)21(27)23-9-5-10-24(12-11-23)22(28)19-8-4-13-29-19/h1-4,6-8,13,18H,5,9-12,14-16H2.
What are the key properties of 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 411.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).