[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C24H36N4O2S — CID 73333127

IUPAC[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H36N4O2S/c29-23(27-15-7-19(8-16-27)25-11-1-2-12-25)21-5-6-22(31-21)24(30)28-17-9-20(10-18-28)26-13-3-4-14-26/h5-6,19-20H,1-4,7-18H2
InChIKeyDXYZHMYQVXITLW-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.15
Rot. Bonds4

About [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 73333127) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID73333127
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H36N4O2S/c29-23(27-15-7-19(8-16-27)25-11-1-2-12-25)21-5-6-22(31-21)24(30)28-17-9-20(10-18-28)26-13-3-4-14-26/h5-6,19-20H,1-4,7-18H2
InChIKeyDXYZHMYQVXITLW-UHFFFAOYSA-N
XLogP3.15
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 73333127) is [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is DXYZHMYQVXITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S/c29-23(27-15-7-19(8-16-27)25-11-1-2-12-25)21-5-6-22(31-21)24(30)28-17-9-20(10-18-28)26-13-3-4-14-26/h5-6,19-20H,1-4,7-18H2.
What are the key properties of [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 444.65 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 73333127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).