(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H13ClN4O3S — CID 97084934

IUPAC(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(Oc2ncccn2)cc1)[C@H]1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C18H13ClN4O3S/c19-16-7-6-15(27-16)13-10-14(26-23-13)17(24)22-11-2-4-12(5-3-11)25-18-20-8-1-9-21-18/h1-9,14H,10H2,(H,22,24)/t14-/m1/s1
InChIKeyWFSLJGWXRLOPDB-CQSZACIVSA-N
MW400.85 g/mol
LogP4.12
Rot. Bonds5

About (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 97084934) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID97084934
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(Oc2ncccn2)cc1)[C@H]1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C18H13ClN4O3S/c19-16-7-6-15(27-16)13-10-14(26-23-13)17(24)22-11-2-4-12(5-3-11)25-18-20-8-1-9-21-18/h1-9,14H,10H2,(H,22,24)/t14-/m1/s1
InChIKeyWFSLJGWXRLOPDB-CQSZACIVSA-N
XLogP4.12
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 97084934) is (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccc(Oc2ncccn2)cc1)[C@H]1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WFSLJGWXRLOPDB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-16-7-6-15(27-16)13-10-14(26-23-13)17(24)22-11-2-4-12(5-3-11)25-18-20-8-1-9-21-18/h1-9,14H,10H2,(H,22,24)/t14-/m1/s1.
What are the key properties of (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 97084934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).