(5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H21N3O2S — CID 26275778

IUPAC(5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1csc(CNC(=O)[C@@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)n1
InChIInChI=1S/C22H21N3O2S/c1-15-14-28-20(24-15)13-23-22(26)19-12-18(25-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19,21H,12-13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyZNBNCTFPJFTWMI-IBGZPJMESA-N
MW391.50 g/mol
LogP4.04
Rot. Bonds6

About (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 26275778) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID26275778
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1csc(CNC(=O)[C@@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)n1
InChIInChI=1S/C22H21N3O2S/c1-15-14-28-20(24-15)13-23-22(26)19-12-18(25-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19,21H,12-13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyZNBNCTFPJFTWMI-IBGZPJMESA-N
XLogP4.04
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 26275778) is (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1csc(CNC(=O)[C@@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)n1.
What is the InChIKey of (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZNBNCTFPJFTWMI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-14-28-20(24-15)13-23-22(26)19-12-18(25-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19,21H,12-13H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzhydryl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 26275778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).