[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

C29H34N4O2S — CID 23903046

IUPAC[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccccc3)Cc3cccs3)CC2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C29H34N4O2S/c1-22-9-11-24(12-10-22)28(34)33-20-25(18-27(33)29(35)31-15-13-30-14-16-31)32(21-26-8-5-17-36-26)19-23-6-3-2-4-7-23/h2-12,17,25,27,30H,13-16,18-21H2,1H3
InChIKeyFELXTNWCSXJTNU-UHFFFAOYSA-N
MW502.68 g/mol
LogP3.77
Rot. Bonds7

About [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 23903046) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID23903046
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccccc3)Cc3cccs3)CC2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C29H34N4O2S/c1-22-9-11-24(12-10-22)28(34)33-20-25(18-27(33)29(35)31-15-13-30-14-16-31)32(21-26-8-5-17-36-26)19-23-6-3-2-4-7-23/h2-12,17,25,27,30H,13-16,18-21H2,1H3
InChIKeyFELXTNWCSXJTNU-UHFFFAOYSA-N
XLogP3.77
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 23903046) is [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is Cc1ccc(C(=O)N2CC(N(Cc3ccccc3)Cc3cccs3)CC2C(=O)N2CCNCC2)cc1.
What is the InChIKey of [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is FELXTNWCSXJTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-22-9-11-24(12-10-22)28(34)33-20-25(18-27(33)29(35)31-15-13-30-14-16-31)32(21-26-8-5-17-36-26)19-23-6-3-2-4-7-23/h2-12,17,25,27,30H,13-16,18-21H2,1H3.
What are the key properties of [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 502.68 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23903046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).