1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea

C13H22N4OS — CID 94400531

IUPAC1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea
SMILESCCN1CCC[C@H](NC(=O)NCCc2nccs2)C1
InChIInChI=1S/C13H22N4OS/c1-2-17-8-3-4-11(10-17)16-13(18)15-6-5-12-14-7-9-19-12/h7,9,11H,2-6,8,10H2,1H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyBADSWSZRHYTBKJ-NSHDSACASA-N
MW282.41 g/mol
LogP1.47
Rot. Bonds5

About 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea

1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea (PubChem CID 94400531) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea
PubChem CID94400531
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea
SMILESCCN1CCC[C@H](NC(=O)NCCc2nccs2)C1
InChIInChI=1S/C13H22N4OS/c1-2-17-8-3-4-11(10-17)16-13(18)15-6-5-12-14-7-9-19-12/h7,9,11H,2-6,8,10H2,1H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyBADSWSZRHYTBKJ-NSHDSACASA-N
XLogP1.47
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 115618022
1-cyclopentyl-3-(1-ethylpiperidin-3-yl)urea
CID 115589989
1-cyclopropyl-3-(1-ethylpiperidin-3-yl)urea
CID 115589816
2-[(1-ethylpiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114425
4-[(1-ethylpiperidin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838981
2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64816179
2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64816372
1-propyl-3-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 121144831
(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78927419
1-[[(1-ethylpiperidin-3-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451388
1-ethyl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine
CID 65073772
1-cyclohexyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 39072001

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea (CID 94400531) is 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea is CCN1CCC[C@H](NC(=O)NCCc2nccs2)C1.
What is the InChIKey of 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is BADSWSZRHYTBKJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4OS/c1-2-17-8-3-4-11(10-17)16-13(18)15-6-5-12-14-7-9-19-12/h7,9,11H,2-6,8,10H2,1H3,(H2,15,16,18)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea?
1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 282.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 94400531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).