1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C15H18N4O2S — CID 94503656

IUPAC1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nncs1)N(Cc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C15H18N4O2S/c20-15(17-14-18-16-11-22-14)19(10-13-7-4-8-21-13)9-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,17,18,20)/t13-/m0/s1
InChIKeyLIMBJJRTKJTLCA-ZDUSSCGKSA-N
MW318.40 g/mol
LogP2.75
Rot. Bonds5

About 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 94503656) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID94503656
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nncs1)N(Cc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C15H18N4O2S/c20-15(17-14-18-16-11-22-14)19(10-13-7-4-8-21-13)9-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,17,18,20)/t13-/m0/s1
InChIKeyLIMBJJRTKJTLCA-ZDUSSCGKSA-N
XLogP2.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94503654
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
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-(furan-2-ylmethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94651994
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
2-[cyclopentyl(oxolan-2-ylmethyl)amino]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 71986645
2-(oxolan-2-ylmethoxy)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 46445892
4-[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129467722
3-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide;hydrochloride
CID 119302483
(2S)-2-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide
CID 119302482
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-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 94503656) is 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(Nc1nncs1)N(Cc1ccccc1)C[C@@H]1CCCO1.
What is the InChIKey of 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is LIMBJJRTKJTLCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-15(17-14-18-16-11-22-14)19(10-13-7-4-8-21-13)9-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,17,18,20)/t13-/m0/s1.
What are the key properties of 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 318.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 94503656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).