1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C18H18N4O2S — CID 87406371

IUPAC1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOC[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-24-11-15(13-5-3-2-4-6-13)20-17(23)22-18-21-16(12-25-18)14-7-9-19-10-8-14/h2-10,12,15H,11H2,1H3,(H2,20,21,22,23)/t15-/m1/s1
InChIKeyOTQBWQLVWMNWBE-OAHLLOKOSA-N
MW354.44 g/mol
LogP3.71
Rot. Bonds6

About 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87406371) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87406371
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOC[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-24-11-15(13-5-3-2-4-6-13)20-17(23)22-18-21-16(12-25-18)14-7-9-19-10-8-14/h2-10,12,15H,11H2,1H3,(H2,20,21,22,23)/t15-/m1/s1
InChIKeyOTQBWQLVWMNWBE-OAHLLOKOSA-N
XLogP3.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87406371) is 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is COC[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is OTQBWQLVWMNWBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-11-15(13-5-3-2-4-6-13)20-17(23)22-18-21-16(12-25-18)14-7-9-19-10-8-14/h2-10,12,15H,11H2,1H3,(H2,20,21,22,23)/t15-/m1/s1.
What are the key properties of 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 354.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87406371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).