N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C15H18N4O2S2 — CID 3381995

IUPACN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-10(2)8-12(20)17-14-18-19-15(23-14)22-9-13(21)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,18,20)
InChIKeyFDSUUQZVQCTQPP-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.25
Rot. Bonds7

About N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 3381995) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID3381995
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C15H18N4O2S2/c1-10(2)8-12(20)17-14-18-19-15(23-14)22-9-13(21)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,18,20)
InChIKeyFDSUUQZVQCTQPP-UHFFFAOYSA-N
XLogP3.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 18270840
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2646531
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 40691124
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7855296
N-(4-acetamidophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516322
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 3381995) is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1.
What is the InChIKey of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is FDSUUQZVQCTQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-10(2)8-12(20)17-14-18-19-15(23-14)22-9-13(21)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,18,20).
What are the key properties of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 350.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 3381995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).