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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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).