5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

C21H29N5O2S — CID 92870226

IUPAC5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2ccc(C(=O)NCCCN3CCCC[C@H]3C)cc2)s1
InChIInChI=1S/C21H29N5O2S/c1-3-18-24-25-21(29-18)20(28)23-17-10-8-16(9-11-17)19(27)22-12-6-14-26-13-5-4-7-15(26)2/h8-11,15H,3-7,12-14H2,1-2H3,(H,22,27)(H,23,28)/t15-/m1/s1
InChIKeyCOVMAPPMBNIEJE-OAHLLOKOSA-N
MW415.56 g/mol
LogP3.35
Rot. Bonds8

About 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92870226) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92870226
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2ccc(C(=O)NCCCN3CCCC[C@H]3C)cc2)s1
InChIInChI=1S/C21H29N5O2S/c1-3-18-24-25-21(29-18)20(28)23-17-10-8-16(9-11-17)19(27)22-12-6-14-26-13-5-4-7-15(26)2/h8-11,15H,3-7,12-14H2,1-2H3,(H,22,27)(H,23,28)/t15-/m1/s1
InChIKeyCOVMAPPMBNIEJE-OAHLLOKOSA-N
XLogP3.35
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872154
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
ethyl N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473918
N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9473547
2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 92875795
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 92870271
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
5-(methylamino)-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617943

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 92870226) is 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is CCc1nnc(C(=O)Nc2ccc(C(=O)NCCCN3CCCC[C@H]3C)cc2)s1.
What is the InChIKey of 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is COVMAPPMBNIEJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-18-24-25-21(29-18)20(28)23-17-10-8-16(9-11-17)19(27)22-12-6-14-26-13-5-4-7-15(26)2/h8-11,15H,3-7,12-14H2,1-2H3,(H,22,27)(H,23,28)/t15-/m1/s1.
What are the key properties of 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92870226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).