(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide

C20H21N3O3S2 — CID 7121205

IUPAC(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
SMILESCC[C@@H](Sc1ccccc1)C(=O)Nc1nnc(-c2ccc(OC)cc2OC)s1
InChIInChI=1S/C20H21N3O3S2/c1-4-17(27-14-8-6-5-7-9-14)18(24)21-20-23-22-19(28-20)15-11-10-13(25-2)12-16(15)26-3/h5-12,17H,4H2,1-3H3,(H,21,23,24)/t17-/m1/s1
InChIKeyKITWPRJVIZQZAV-QGZVFWFLSA-N
MW415.54 g/mol
LogP4.73
Rot. Bonds8

About (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide

(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide (PubChem CID 7121205) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
PubChem CID7121205
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
SMILESCC[C@@H](Sc1ccccc1)C(=O)Nc1nnc(-c2ccc(OC)cc2OC)s1
InChIInChI=1S/C20H21N3O3S2/c1-4-17(27-14-8-6-5-7-9-14)18(24)21-20-23-22-19(28-20)15-11-10-13(25-2)12-16(15)26-3/h5-12,17H,4H2,1-3H3,(H,21,23,24)/t17-/m1/s1
InChIKeyKITWPRJVIZQZAV-QGZVFWFLSA-N
XLogP4.73
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 16815394
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 7096036
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
CID 3645848
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 2345637
(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100394
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)butanamide
CID 92684483
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 7121115
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 30390941
methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163812
3-methoxy-N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18912890
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815364

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
The IUPAC name of (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide (CID 7121205) is (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide.
What is the SMILES notation for (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
The canonical SMILES for (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide is CC[C@@H](Sc1ccccc1)C(=O)Nc1nnc(-c2ccc(OC)cc2OC)s1.
What is the InChIKey of (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
The InChIKey is KITWPRJVIZQZAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-4-17(27-14-8-6-5-7-9-14)18(24)21-20-23-22-19(28-20)15-11-10-13(25-2)12-16(15)26-3/h5-12,17H,4H2,1-3H3,(H,21,23,24)/t17-/m1/s1.
What are the key properties of (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide has a molecular weight of 415.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide is sourced from PubChem (CID 7121205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).