1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C18H18N4O2S — CID 56603818

IUPAC1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc([C@@H](C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyPZUHTMLHMMXBQW-GFCCVEGCSA-N
MW354.44 g/mol
LogP4.10
Rot. Bonds5

About 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 56603818) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID56603818
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc([C@@H](C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyPZUHTMLHMMXBQW-GFCCVEGCSA-N
XLogP4.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 56603818) is 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is COc1cccc([C@@H](C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is PZUHTMLHMMXBQW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 354.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 56603818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).