N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H19FN4OS2 — CID 2589079

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H19FN4OS2/c1-12-3-9-16(10-4-12)22-18-23-24-19(27-18)26-11-17(25)21-13(2)14-5-7-15(20)8-6-14/h3-10,13H,11H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1
InChIKeySHCIXVMKROKTNT-ZDUSSCGKSA-N
MW402.52 g/mol
LogP4.70
Rot. Bonds7

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2589079) has the molecular formula C19H19FN4OS2 and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2589079
Molecular FormulaC19H19FN4OS2
Molecular Weight402.52 g/mol
Exact Mass402.10
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H19FN4OS2/c1-12-3-9-16(10-4-12)22-18-23-24-19(27-18)26-11-17(25)21-13(2)14-5-7-15(20)8-6-14/h3-10,13H,11H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1
InChIKeySHCIXVMKROKTNT-ZDUSSCGKSA-N
XLogP4.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-[(2S)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696029
N-[(2R)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696028
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7376685
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2103753
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754334
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2617504
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209
N-[1-(4-fluorophenyl)ethyl]-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55989818
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2589079) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SHCIXVMKROKTNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN4OS2/c1-12-3-9-16(10-4-12)22-18-23-24-19(27-18)26-11-17(25)21-13(2)14-5-7-15(20)8-6-14/h3-10,13H,11H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2589079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).