1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

C15H26N4OS — CID 95626059

IUPAC1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCC[C@H]1CCCCN1CCNC(=O)NCc1scnc1C
InChIInChI=1S/C15H26N4OS/c1-3-13-6-4-5-8-19(13)9-7-16-15(20)17-10-14-12(2)18-11-21-14/h11,13H,3-10H2,1-2H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyCAKYGMWEVJPAMS-ZDUSSCGKSA-N
MW310.47 g/mol
LogP2.52
Rot. Bonds6

About 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 95626059) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID95626059
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCC[C@H]1CCCCN1CCNC(=O)NCc1scnc1C
InChIInChI=1S/C15H26N4OS/c1-3-13-6-4-5-8-19(13)9-7-16-15(20)17-10-14-12(2)18-11-21-14/h11,13H,3-10H2,1-2H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyCAKYGMWEVJPAMS-ZDUSSCGKSA-N
XLogP2.52
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 95626059) is 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is CC[C@H]1CCCCN1CCNC(=O)NCc1scnc1C.
What is the InChIKey of 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is CAKYGMWEVJPAMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-3-13-6-4-5-8-19(13)9-7-16-15(20)17-10-14-12(2)18-11-21-14/h11,13H,3-10H2,1-2H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 310.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-ethylpiperidin-1-yl]ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 95626059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).