1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea

C16H25N3O2S — CID 94576074

IUPAC1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
SMILESCc1ccc([C@H](C)NC(=O)NCCC(=O)N2CCCCC2)s1
InChIInChI=1S/C16H25N3O2S/c1-12-6-7-14(22-12)13(2)18-16(21)17-9-8-15(20)19-10-4-3-5-11-19/h6-7,13H,3-5,8-11H2,1-2H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyIYTGJTXWCJUENW-ZDUSSCGKSA-N
MW323.46 g/mol
LogP2.82
Rot. Bonds5

About 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea

1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea (PubChem CID 94576074) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
PubChem CID94576074
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
SMILESCc1ccc([C@H](C)NC(=O)NCCC(=O)N2CCCCC2)s1
InChIInChI=1S/C16H25N3O2S/c1-12-6-7-14(22-12)13(2)18-16(21)17-9-8-15(20)19-10-4-3-5-11-19/h6-7,13H,3-5,8-11H2,1-2H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyIYTGJTXWCJUENW-ZDUSSCGKSA-N
XLogP2.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-1-carboxamide
CID 113226653
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
CID 52810285
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 94820370
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
(2S)-2-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103996387
3-[1-(5-methylthiophen-2-yl)ethylamino]-N-propan-2-ylpropanamide
CID 55098145
(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81126163
(2S)-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103994413
3-[1-(5-ethylthiophen-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61333174
N-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-2-piperazin-1-ylacetamide
CID 61475614
2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 94669641
1-tert-butyl-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 115692831

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea (CID 94576074) is 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea is Cc1ccc([C@H](C)NC(=O)NCCC(=O)N2CCCCC2)s1.
What is the InChIKey of 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea?
The InChIKey is IYTGJTXWCJUENW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-12-6-7-14(22-12)13(2)18-16(21)17-9-8-15(20)19-10-4-3-5-11-19/h6-7,13H,3-5,8-11H2,1-2H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea?
1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea has a molecular weight of 323.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 94576074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).