N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C16H19FN4O2S2 — CID 2112998

IUPACN-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)s1
InChIInChI=1S/C16H19FN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-7-5-6-8-11(10)17/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23)/t12-/m0/s1
InChIKeyBKSWHJNPGLRALY-LBPRGKRZSA-N
MW382.49 g/mol
LogP3.18
Rot. Bonds7

About N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 2112998) has the molecular formula C16H19FN4O2S2 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID2112998
Molecular FormulaC16H19FN4O2S2
Molecular Weight382.49 g/mol
Exact Mass382.09
IUPAC NameN-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)s1
InChIInChI=1S/C16H19FN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-7-5-6-8-11(10)17/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23)/t12-/m0/s1
InChIKeyBKSWHJNPGLRALY-LBPRGKRZSA-N
XLogP3.18
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.18
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-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1462686
N-(5-{[2-(cyclopropylamino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 2296044
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,4-difluoro-benzamide
CID 1470444
2-Fluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470475
3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 2089556
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
CID 3309837
Ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 7191270
N-cyclopentyl-2-((5-(2-(4-fluorophenyl)acetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 7191380
4-chloro-N-[1-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
2,6-difluoro-N-{5-[({[(4-fluorophenyl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892357

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 2112998) is N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)s1.
What is the InChIKey of N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is BKSWHJNPGLRALY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-7-5-6-8-11(10)17/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 382.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 2112998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).