1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C22H28N4O2S — CID 71685799

IUPAC1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(c1cccs1)N1CCCC1)Nc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C22H28N4O2S/c27-21-9-4-12-26(21)16-17-6-3-7-18(14-17)24-22(28)23-15-19(20-8-5-13-29-20)25-10-1-2-11-25/h3,5-8,13-14,19H,1-2,4,9-12,15-16H2,(H2,23,24,28)
InChIKeyZKJPNFHIQQSNHJ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.83
Rot. Bonds7

About 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 71685799) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID71685799
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(c1cccs1)N1CCCC1)Nc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C22H28N4O2S/c27-21-9-4-12-26(21)16-17-6-3-7-18(14-17)24-22(28)23-15-19(20-8-5-13-29-20)25-10-1-2-11-25/h3,5-8,13-14,19H,1-2,4,9-12,15-16H2,(H2,23,24,28)
InChIKeyZKJPNFHIQQSNHJ-UHFFFAOYSA-N
XLogP3.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 71685799) is 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is O=C(NCC(c1cccs1)N1CCCC1)Nc1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is ZKJPNFHIQQSNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c27-21-9-4-12-26(21)16-17-6-3-7-18(14-17)24-22(28)23-15-19(20-8-5-13-29-20)25-10-1-2-11-25/h3,5-8,13-14,19H,1-2,4,9-12,15-16H2,(H2,23,24,28).
What are the key properties of 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 412.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 71685799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).