3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one

C18H24ClN3O2S — CID 87054762

IUPAC3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)s1)N1CCCN(C2CCN(CC3CC3)C2=O)CC1
InChIInChI=1S/C18H24ClN3O2S/c19-16-5-4-15(25-16)18(24)21-8-1-7-20(10-11-21)14-6-9-22(17(14)23)12-13-2-3-13/h4-5,13-14H,1-3,6-12H2
InChIKeyXRTVAKNEHJJGAQ-UHFFFAOYSA-N
MW381.93 g/mol
LogP2.56
Rot. Bonds4

About 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one

3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one (PubChem CID 87054762) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
PubChem CID87054762
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC Name3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)s1)N1CCCN(C2CCN(CC3CC3)C2=O)CC1
InChIInChI=1S/C18H24ClN3O2S/c19-16-5-4-15(25-16)18(24)21-8-1-7-20(10-11-21)14-6-9-22(17(14)23)12-13-2-3-13/h4-5,13-14H,1-3,6-12H2
InChIKeyXRTVAKNEHJJGAQ-UHFFFAOYSA-N
XLogP2.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Chlorothiophen-2-yl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467948
5-chloro-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 45236630
5-chloro-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)thiophene-2-carboxamide
CID 71789241
1-(Cyclopropylmethyl)-3-{4-[(5-methyl-2-thienyl)carbonyl]-1,4-diazepan-1-yl}-2-pyrrolidinone
CID 87054749
3-{4-[(5-Chloro-2-thienyl)carbonyl]-1,4-diazepan-1-yl}-1-(2-methoxyethyl)-2-pyrrolidinone
CID 87054819
3-[4-(5-Chlorothiophene-2-carbonyl)piperazin-1-YL]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925728
3-[4-(5-Chlorothiophene-2-carbonyl)piperazin-1-YL]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91925899
(5-chloro-2-thienyl)[(S)-3-[(1-pyrrolidinyl)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041092
3-[(5-Chloro-2-thienyl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 86286583
(2S,4S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
CID 57887283
2-[(5-Chloro-2-thienyl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45175783
N-[5-(4,5-dichlorothiophene-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-3-fluoro-N-methylcyclobutane-1-carboxamide
CID 167757282

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one (CID 87054762) is 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one is O=C(c1ccc(Cl)s1)N1CCCN(C2CCN(CC3CC3)C2=O)CC1.
What is the InChIKey of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
The InChIKey is XRTVAKNEHJJGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S/c19-16-5-4-15(25-16)18(24)21-8-1-7-20(10-11-21)14-6-9-22(17(14)23)12-13-2-3-13/h4-5,13-14H,1-3,6-12H2.
What are the key properties of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one has a molecular weight of 381.93 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 87054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).