2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide

C18H22FN5O2S — CID 92875795

IUPAC2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESC[C@H]1CCCCN1CCNC(=O)c1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C18H22FN5O2S/c1-12-4-2-3-10-24(12)11-9-20-15(25)17-22-23-18(27-17)16(26)21-14-7-5-13(19)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H,20,25)(H,21,26)/t12-/m0/s1
InChIKeyCVLCZBRZXLUAMJ-LBPRGKRZSA-N
MW391.47 g/mol
LogP2.53
Rot. Bonds6

About 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide

2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 92875795) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID92875795
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC Name2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESC[C@H]1CCCCN1CCNC(=O)c1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C18H22FN5O2S/c1-12-4-2-3-10-24(12)11-9-20-15(25)17-22-23-18(27-17)16(26)21-14-7-5-13(19)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H,20,25)(H,21,26)/t12-/m0/s1
InChIKeyCVLCZBRZXLUAMJ-LBPRGKRZSA-N
XLogP2.53
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871614
5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870226
N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 92870271
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50787215
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
N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 92879943
N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 92875905
5-(methylamino)-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617943
1-(4-fluorophenyl)-3-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55723438

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide (CID 92875795) is 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide is C[C@H]1CCCCN1CCNC(=O)c1nnc(C(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is CVLCZBRZXLUAMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-12-4-2-3-10-24(12)11-9-20-15(25)17-22-23-18(27-17)16(26)21-14-7-5-13(19)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H,20,25)(H,21,26)/t12-/m0/s1.
What are the key properties of 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide?
2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 92875795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).