N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C17H21FN4O2S2 — CID 46319630

IUPACN-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CCNC(=O)CSCc1nnc(C(=O)Nc2cccc(F)c2)s1
InChIInChI=1S/C17H21FN4O2S2/c1-11(2)6-7-19-14(23)9-25-10-15-21-22-17(26-15)16(24)20-13-5-3-4-12(18)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyMXNMESHDEYGGEK-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.33
Rot. Bonds9

About N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319630) has the molecular formula C17H21FN4O2S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319630
Molecular FormulaC17H21FN4O2S2
Molecular Weight396.51 g/mol
Exact Mass396.11
IUPAC NameN-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CCNC(=O)CSCc1nnc(C(=O)Nc2cccc(F)c2)s1
InChIInChI=1S/C17H21FN4O2S2/c1-11(2)6-7-19-14(23)9-25-10-15-21-22-17(26-15)16(24)20-13-5-3-4-12(18)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyMXNMESHDEYGGEK-UHFFFAOYSA-N
XLogP3.33
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867989
N-(3-fluorophenyl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319624
5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319623
N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319519
N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867971
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867960
N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330036
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
N-(3-fluorophenyl)-5-[[2-oxo-2-(2-piperidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320035

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46319630) is N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)CCNC(=O)CSCc1nnc(C(=O)Nc2cccc(F)c2)s1.
What is the InChIKey of N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MXNMESHDEYGGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S2/c1-11(2)6-7-19-14(23)9-25-10-15-21-22-17(26-15)16(24)20-13-5-3-4-12(18)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).