1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone

C20H29N3O3S — CID 69003930

IUPAC1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(Oc2ccsc2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H29N3O3S/c1-15(24)23-13-18(26-17-6-11-27-14-17)12-19(23)20(25)22-8-3-7-21(9-10-22)16-4-2-5-16/h6,11,14,16,18-19H,2-5,7-10,12-13H2,1H3
InChIKeyMKLZYGYFUFWHJE-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.20
Rot. Bonds4

About 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone

1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone (PubChem CID 69003930) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
PubChem CID69003930
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(Oc2ccsc2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H29N3O3S/c1-15(24)23-13-18(26-17-6-11-27-14-17)12-19(23)20(25)22-8-3-7-21(9-10-22)16-4-2-5-16/h6,11,14,16,18-19H,2-5,7-10,12-13H2,1H3
InChIKeyMKLZYGYFUFWHJE-UHFFFAOYSA-N
XLogP2.20
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone
CID 69003646
(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 69003648
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 68999474
tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate
CID 76677233
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 143899512
tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 75077791
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
CID 69001026
1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 44599078
tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 44600526
1-[(2S,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]ethanone
CID 110198184
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
CID 143899398

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone (CID 69003930) is 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone is CC(=O)N1CC(Oc2ccsc2)CC1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone?
The InChIKey is MKLZYGYFUFWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(24)23-13-18(26-17-6-11-27-14-17)12-19(23)20(25)22-8-3-7-21(9-10-22)16-4-2-5-16/h6,11,14,16,18-19H,2-5,7-10,12-13H2,1H3.
What are the key properties of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone?
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone has a molecular weight of 391.54 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 69003930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).