1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea

C21H28N4OS — CID 25229699

IUPAC1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cccs3)cc2)C1
InChIInChI=1S/C21H28N4OS/c1-16-4-2-11-25(16)19-10-12-24(15-19)18-8-6-17(7-9-18)23-21(26)22-14-20-5-3-13-27-20/h3,5-9,13,16,19H,2,4,10-12,14-15H2,1H3,(H2,22,23,26)
InChIKeyMWATVQYCLGPJBC-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea

1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 25229699) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID25229699
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cccs3)cc2)C1
InChIInChI=1S/C21H28N4OS/c1-16-4-2-11-25(16)19-10-12-24(15-19)18-8-6-17(7-9-18)23-21(26)22-14-20-5-3-13-27-20/h3,5-9,13,16,19H,2,4,10-12,14-15H2,1H3,(H2,22,23,26)
InChIKeyMWATVQYCLGPJBC-UHFFFAOYSA-N
XLogP4.13
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 25264119
2,4-dimethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 59401862
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59401884
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67136858
1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 60545598
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 9302925
1-[4-[(1R)-1-morpholin-4-ylethyl]phenyl]-3-(thiophen-2-ylmethyl)urea
CID 129470856
1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 71791001
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 73253664
4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 67402074
2-[(3R)-3-methylpiperidin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9275407

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea (CID 25229699) is 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea is CC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cccs3)cc2)C1.
What is the InChIKey of 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is MWATVQYCLGPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16-4-2-11-25(16)19-10-12-24(15-19)18-8-6-17(7-9-18)23-21(26)22-14-20-5-3-13-27-20/h3,5-9,13,16,19H,2,4,10-12,14-15H2,1H3,(H2,22,23,26).
What are the key properties of 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea?
1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 384.55 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 25229699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).