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

C17H21N3O2S — CID 97308509

IUPAC1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
SMILESCc1ncsc1CNC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H21N3O2S/c1-12-16(23-11-19-12)10-18-17(21)20-14-7-8-22-15(9-14)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3,(H2,18,20,21)/t14-,15+/m0/s1
InChIKeyYSRVROGEOJBEGQ-LSDHHAIUSA-N
MW331.44 g/mol
LogP3.17
Rot. Bonds4

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

1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea (PubChem CID 97308509) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea.

Molecular Properties

Compound Name1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
PubChem CID97308509
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
SMILESCc1ncsc1CNC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H21N3O2S/c1-12-16(23-11-19-12)10-18-17(21)20-14-7-8-22-15(9-14)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3,(H2,18,20,21)/t14-,15+/m0/s1
InChIKeyYSRVROGEOJBEGQ-LSDHHAIUSA-N
XLogP3.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea with MolForge

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Related Compounds

cis-(1R,3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319718
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 98892090
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 98892091
1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 86793272
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
CID 99622073
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 75523195
1-(5-fluoro-2-pyridinyl)-3-[(2S,4S)-2-phenyloxan-4-yl]urea
CID 99601199
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide
CID 99706149
1-(4-acetylphenyl)-3-(2-phenyloxan-4-yl)urea
CID 75523226
1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
CID 75507981
1-[2-(3-fluorophenyl)ethyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 99717246

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
The IUPAC name of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea (CID 97308509) is 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea.
What is the SMILES notation for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
The canonical SMILES for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea is Cc1ncsc1CNC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
The InChIKey is YSRVROGEOJBEGQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-16(23-11-19-12)10-18-17(21)20-14-7-8-22-15(9-14)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3,(H2,18,20,21)/t14-,15+/m0/s1.
What are the key properties of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea has a molecular weight of 331.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea is sourced from PubChem (CID 97308509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).