1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea

C16H19N3O2S — CID 94503654

IUPAC1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)N(Cc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C16H19N3O2S/c20-16(18-15-17-8-10-22-15)19(12-14-7-4-9-21-14)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2,(H,17,18,20)/t14-/m0/s1
InChIKeyMDDCELMSMGRRTM-AWEZNQCLSA-N
MW317.41 g/mol
LogP3.36
Rot. Bonds5

About 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea

1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 94503654) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID94503654
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)N(Cc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C16H19N3O2S/c20-16(18-15-17-8-10-22-15)19(12-14-7-4-9-21-14)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2,(H,17,18,20)/t14-/m0/s1
InChIKeyMDDCELMSMGRRTM-AWEZNQCLSA-N
XLogP3.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 94503656
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 4582238
N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-pentylbenzamide
CID 4178984
3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate
CID 94547950
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
1-benzyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 127514333
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
CID 47849575
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507681
N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3621625

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea (CID 94503654) is 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea is O=C(Nc1nccs1)N(Cc1ccccc1)C[C@@H]1CCCO1.
What is the InChIKey of 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is MDDCELMSMGRRTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-16(18-15-17-8-10-22-15)19(12-14-7-4-9-21-14)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2,(H,17,18,20)/t14-/m0/s1.
What are the key properties of 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 317.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 94503654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).