(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

C23H21N3O4S — CID 26326357

IUPAC(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
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C23H21N3O4S/c27-23(24-9-8-22-25-18(13-31-22)16-4-2-1-3-5-16)21-12-17(26-30-21)10-15-6-7-19-20(11-15)29-14-28-19/h1-7,11,13,21H,8-10,12,14H2,(H,24,27)/t21-/m0/s1
InChIKeyBJAOWRMNYDDATB-NRFANRHFSA-N
MW435.51 g/mol
LogP3.59
Rot. Bonds7

About (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

(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 (PubChem CID 26326357) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26326357
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(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
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C23H21N3O4S/c27-23(24-9-8-22-25-18(13-31-22)16-4-2-1-3-5-16)21-12-17(26-30-21)10-15-6-7-19-20(11-15)29-14-28-19/h1-7,11,13,21H,8-10,12,14H2,(H,24,27)/t21-/m0/s1
InChIKeyBJAOWRMNYDDATB-NRFANRHFSA-N
XLogP3.59
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26343681
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229136
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26396780
(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205
(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367208
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42499881
N-(1,3-benzodioxol-5-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110426325
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26330704
N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110317677
3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118757413
3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 51593466
(3S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]oxolane-3-carboxamide
CID 124758437

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCc1nc(-c2ccccc2)cs1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1.
What is the InChIKey of (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?
The InChIKey is BJAOWRMNYDDATB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-23(24-9-8-22-25-18(13-31-22)16-4-2-1-3-5-16)21-12-17(26-30-21)10-15-6-7-19-20(11-15)29-14-28-19/h1-7,11,13,21H,8-10,12,14H2,(H,24,27)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26326357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).