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

C19H19N3OS2 — CID 16815394

IUPACN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C19H19N3OS2/c1-3-16(24-15-10-5-4-6-11-15)17(23)20-19-22-21-18(25-19)14-9-7-8-13(2)12-14/h4-12,16H,3H2,1-2H3,(H,20,22,23)
InChIKeyNSPWFZPZOPVMAR-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.02
Rot. Bonds6

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

N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide (PubChem CID 16815394) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
PubChem CID16815394
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC NameN-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C19H19N3OS2/c1-3-16(24-15-10-5-4-6-11-15)17(23)20-19-22-21-18(25-19)14-9-7-8-13(2)12-14/h4-12,16H,3H2,1-2H3,(H,20,22,23)
InChIKeyNSPWFZPZOPVMAR-UHFFFAOYSA-N
XLogP5.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163816
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 18894694
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 7121205
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
(2R)-2-(benzylcarbamoylamino)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 93106646
(E)-4-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898808
(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 7237038
N-[(2R,3R)-3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7495569

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
The IUPAC name of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide (CID 16815394) is N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide.
What is the SMILES notation for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
The canonical SMILES for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide is CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
The InChIKey is NSPWFZPZOPVMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c1-3-16(24-15-10-5-4-6-11-15)17(23)20-19-22-21-18(25-19)14-9-7-8-13(2)12-14/h4-12,16H,3H2,1-2H3,(H,20,22,23).
What are the key properties of N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide?
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide has a molecular weight of 369.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide is sourced from PubChem (CID 16815394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).