N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

C25H28FN5O3S — CID 92879943

IUPACN-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H]1CCCCN1CCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIInChI=1S/C25H28FN5O3S/c1-17-6-4-5-14-31(17)15-13-27-23(32)18-9-11-19(12-10-18)34-16-22-29-30-25(35-22)24(33)28-21-8-3-2-7-20(21)26/h2-3,7-12,17H,4-6,13-16H2,1H3,(H,27,32)(H,28,33)/t17-/m1/s1
InChIKeyXAHUKHZIZCCUBX-QGZVFWFLSA-N
MW497.60 g/mol
LogP4.11
Rot. Bonds9

About N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879943) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92879943
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC NameN-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H]1CCCCN1CCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIInChI=1S/C25H28FN5O3S/c1-17-6-4-5-14-31(17)15-13-27-23(32)18-9-11-19(12-10-18)34-16-22-29-30-25(35-22)24(33)28-21-8-3-2-7-20(21)26/h2-3,7-12,17H,4-6,13-16H2,1H3,(H,27,32)(H,28,33)/t17-/m1/s1
InChIKeyXAHUKHZIZCCUBX-QGZVFWFLSA-N
XLogP4.11
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872154
N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 92871851
N-[3-[2-(2-methylpiperidin-1-yl)ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332264
5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871838
4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid
CID 25220623
5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870226
5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376724
2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 92875795
5-[(4-chlorophenoxy)methyl]-N-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332576
N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376660

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 92879943) is N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is C[C@@H]1CCCCN1CCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XAHUKHZIZCCUBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-17-6-4-5-14-31(17)15-13-27-23(32)18-9-11-19(12-10-18)34-16-22-29-30-25(35-22)24(33)28-21-8-3-2-7-20(21)26/h2-3,7-12,17H,4-6,13-16H2,1H3,(H,27,32)(H,28,33)/t17-/m1/s1.
What are the key properties of N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).