N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C20H21FN4O2S3 — CID 92867989

IUPACN-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)c1cccs1
InChIInChI=1S/C20H21FN4O2S3/c1-12(2)18(15-7-4-8-29-15)23-16(26)10-28-11-17-24-25-20(30-17)19(27)22-14-6-3-5-13(21)9-14/h3-9,12,18H,10-11H2,1-2H3,(H,22,27)(H,23,26)/t18-/m1/s1
InChIKeyIIJZAESGBVPDDL-GOSISDBHSA-N
MW464.61 g/mol
LogP4.74
Rot. Bonds9

About N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92867989) has the molecular formula C20H21FN4O2S3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92867989
Molecular FormulaC20H21FN4O2S3
Molecular Weight464.61 g/mol
Exact Mass464.08
IUPAC NameN-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)c1cccs1
InChIInChI=1S/C20H21FN4O2S3/c1-12(2)18(15-7-4-8-29-15)23-16(26)10-28-11-17-24-25-20(30-17)19(27)22-14-6-3-5-13(21)9-14/h3-9,12,18H,10-11H2,1-2H3,(H,22,27)(H,23,26)/t18-/m1/s1
InChIKeyIIJZAESGBVPDDL-GOSISDBHSA-N
XLogP4.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319630
N-(3-fluorophenyl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319624
5-(methoxymethyl)-N-[3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871920
N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867971
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-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868206
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92867992
N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330036

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 92867989) is N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)[C@@H](NC(=O)CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)c1cccs1.
What is the InChIKey of N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IIJZAESGBVPDDL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21FN4O2S3/c1-12(2)18(15-7-4-8-29-15)23-16(26)10-28-11-17-24-25-20(30-17)19(27)22-14-6-3-5-13(21)9-14/h3-9,12,18H,10-11H2,1-2H3,(H,22,27)(H,23,26)/t18-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92867989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).