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

C19H27N3O2S — CID 87054749

IUPAC1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)s1
InChIInChI=1S/C19H27N3O2S/c1-14-3-6-17(25-14)19(24)21-9-2-8-20(11-12-21)16-7-10-22(18(16)23)13-15-4-5-15/h3,6,15-16H,2,4-5,7-13H2,1H3
InChIKeyQQOOJFZSQMHSPJ-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.22
Rot. Bonds4

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

1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 87054749) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID87054749
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)s1
InChIInChI=1S/C19H27N3O2S/c1-14-3-6-17(25-14)19(24)21-9-2-8-20(11-12-21)16-7-10-22(18(16)23)13-15-4-5-15/h3,6,15-16H,2,4-5,7-13H2,1H3
InChIKeyQQOOJFZSQMHSPJ-UHFFFAOYSA-N
XLogP2.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 87054749) is 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is Cc1ccc(C(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)s1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is QQOOJFZSQMHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-14-3-6-17(25-14)19(24)21-9-2-8-20(11-12-21)16-7-10-22(18(16)23)13-15-4-5-15/h3,6,15-16H,2,4-5,7-13H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 361.51 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 87054749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).