3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea

C19H26N4O2S — CID 126445049

IUPAC3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea
SMILESCc1nc(CCNC(=O)N(Cc2ccncc2)C[C@@H]2CCCO2)sc1C
InChIInChI=1S/C19H26N4O2S/c1-14-15(2)26-18(22-14)7-10-21-19(24)23(13-17-4-3-11-25-17)12-16-5-8-20-9-6-16/h5-6,8-9,17H,3-4,7,10-13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyMCZZSBOAPJNDOB-KRWDZBQOSA-N
MW374.51 g/mol
LogP3.09
Rot. Bonds7

About 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea

3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 126445049) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID126445049
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea
SMILESCc1nc(CCNC(=O)N(Cc2ccncc2)C[C@@H]2CCCO2)sc1C
InChIInChI=1S/C19H26N4O2S/c1-14-15(2)26-18(22-14)7-10-21-19(24)23(13-17-4-3-11-25-17)12-16-5-8-20-9-6-16/h5-6,8-9,17H,3-4,7,10-13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyMCZZSBOAPJNDOB-KRWDZBQOSA-N
XLogP3.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea
CID 126450055
[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66997327
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97444546
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
CID 90650357
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 56744091
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 125178218
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1059457
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
CID 47849575
3-chloro-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 97347862
1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid
CID 166275346
4-chloro-1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 131919524
5-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 90648755

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea (CID 126445049) is 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea is Cc1nc(CCNC(=O)N(Cc2ccncc2)C[C@@H]2CCCO2)sc1C.
What is the InChIKey of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is MCZZSBOAPJNDOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-14-15(2)26-18(22-14)7-10-21-19(24)23(13-17-4-3-11-25-17)12-16-5-8-20-9-6-16/h5-6,8-9,17H,3-4,7,10-13H2,1-2H3,(H,21,24)/t17-/m0/s1.
What are the key properties of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea?
3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 374.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 126445049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).