(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H17ClN2O2S3 — CID 97011500

IUPAC(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)[C@H]1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C18H17ClN2O2S3/c19-16-6-5-15(26-16)13-10-14(23-21-13)17(22)20-12-4-1-3-11(9-12)18-24-7-2-8-25-18/h1,3-6,9,14,18H,2,7-8,10H2,(H,20,22)/t14-/m1/s1
InChIKeyODBLYDLOPXMDGU-CQSZACIVSA-N
MW425.00 g/mol
LogP5.40
Rot. Bonds4

About (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 97011500) has the molecular formula C18H17ClN2O2S3 and a molecular weight of 425.00 g/mol. Its IUPAC name is (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID97011500
Molecular FormulaC18H17ClN2O2S3
Molecular Weight425.00 g/mol
Exact Mass424.01
IUPAC Name(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)[C@H]1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C18H17ClN2O2S3/c19-16-6-5-15(26-16)13-10-14(23-21-13)17(22)20-12-4-1-3-11(9-12)18-24-7-2-8-25-18/h1,3-6,9,14,18H,2,7-8,10H2,(H,20,22)/t14-/m1/s1
InChIKeyODBLYDLOPXMDGU-CQSZACIVSA-N
XLogP5.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 97011500) is (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1cccc(C2SCCCS2)c1)[C@H]1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ODBLYDLOPXMDGU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17ClN2O2S3/c19-16-6-5-15(26-16)13-10-14(23-21-13)17(22)20-12-4-1-3-11(9-12)18-24-7-2-8-25-18/h1,3-6,9,14,18H,2,7-8,10H2,(H,20,22)/t14-/m1/s1.
What are the key properties of (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 425.00 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 97011500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).