(4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide

C19H21N3O4S — CID 99805889

IUPAC(4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2noc3c2CCCC3)cc1
InChIInChI=1S/C19H21N3O4S/c1-25-13-8-6-12(7-9-13)20-18(23)15-10-27-11-22(15)19(24)17-14-4-2-3-5-16(14)26-21-17/h6-9,15H,2-5,10-11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyGRBGRJZDIBUIPP-HNNXBMFYSA-N
MW387.46 g/mol
LogP2.72
Rot. Bonds4

About (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide

(4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 99805889) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
PubChem CID99805889
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2noc3c2CCCC3)cc1
InChIInChI=1S/C19H21N3O4S/c1-25-13-8-6-12(7-9-13)20-18(23)15-10-27-11-22(15)19(24)17-14-4-2-3-5-16(14)26-21-17/h6-9,15H,2-5,10-11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyGRBGRJZDIBUIPP-HNNXBMFYSA-N
XLogP2.72
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-N-(4-methoxyphenyl)-3-(thiophene-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95233109
N-(4-methoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 56785175
(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95155527
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
(4R)-N-(4-fluorophenyl)-3-(5-methylpyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95296252
N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 55965328
3-benzoyl-N-(4-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 3548133
3-acetyl-N-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 42744636
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122330163
tert-butyl (4R)-4-[(4-ethoxyphenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564467
3-acetyl-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 51093664
3-benzoyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazolidine-4-carboxamide
CID 60555694

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide (CID 99805889) is (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2noc3c2CCCC3)cc1.
What is the InChIKey of (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is GRBGRJZDIBUIPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-25-13-8-6-12(7-9-13)20-18(23)15-10-27-11-22(15)19(24)17-14-4-2-3-5-16(14)26-21-17/h6-9,15H,2-5,10-11H2,1H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide?
(4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 99805889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).