(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H21N3O2S — CID 26343681

IUPAC(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)[C@@H]1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C22H21N3O2S/c26-22(20-14-18(25-27-20)13-16-7-3-1-4-8-16)23-12-11-21-24-19(15-28-21)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,23,26)/t20-/m0/s1
InChIKeyMMGMOFRROJCJFR-FQEVSTJZSA-N
MW391.50 g/mol
LogP3.86
Rot. Bonds7

About (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 26343681) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID26343681
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)[C@@H]1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C22H21N3O2S/c26-22(20-14-18(25-27-20)13-16-7-3-1-4-8-16)23-12-11-21-24-19(15-28-21)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,23,26)/t20-/m0/s1
InChIKeyMMGMOFRROJCJFR-FQEVSTJZSA-N
XLogP3.86
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26326357
(3S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]oxolane-3-carboxamide
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1-benzyl-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 127048003
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CID 1497759
3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229854
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N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-2-thiophen-2-ylacetamide
CID 110440328
2-[(2S)-morpholin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 125175454
(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125176271
4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 26343681) is (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCc1nc(-c2ccccc2)cs1)[C@@H]1CC(Cc2ccccc2)=NO1.
What is the InChIKey of (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is MMGMOFRROJCJFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-22(20-14-18(25-27-20)13-16-7-3-1-4-8-16)23-12-11-21-24-19(15-28-21)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,23,26)/t20-/m0/s1.
What are the key properties of (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 26343681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).