5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C25H28N6O3S — CID 92890729

IUPAC5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)cc1
InChIInChI=1S/C25H28N6O3S/c1-30(2)20-12-10-17(11-13-20)15-26-21(32)18-7-6-14-31(16-18)25(34)24-29-28-23(35-24)22(33)27-19-8-4-3-5-9-19/h3-5,8-13,18H,6-7,14-16H2,1-2H3,(H,26,32)(H,27,33)/t18-/m1/s1
InChIKeyXZEFONLTQCCVSY-GOSISDBHSA-N
MW492.61 g/mol
LogP3.03
Rot. Bonds7

About 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890729) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890729
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)cc1
InChIInChI=1S/C25H28N6O3S/c1-30(2)20-12-10-17(11-13-20)15-26-21(32)18-7-6-14-31(16-18)25(34)24-29-28-23(35-24)22(33)27-19-8-4-3-5-9-19/h3-5,8-13,18H,6-7,14-16H2,1-2H3,(H,26,32)(H,27,33)/t18-/m1/s1
InChIKeyXZEFONLTQCCVSY-GOSISDBHSA-N
XLogP3.03
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890696
5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890732
5-[(3S)-3-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890734
5-[(3R)-3-[(4-ethylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890565
N-phenyl-5-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890642
5-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890497
5-[(3S)-3-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890720
N-(3-chlorophenyl)-5-[(3S)-3-[(4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890586
N-(4-methylphenyl)-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890523
1-[5-(phenylcarbamoyl)-1,3,4-thiadiazole-2-carbonyl]piperidine-3-carboxylic acid
CID 172909056
5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353997
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890650

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 92890729) is 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)cc1.
What is the InChIKey of 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XZEFONLTQCCVSY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-30(2)20-12-10-17(11-13-20)15-26-21(32)18-7-6-14-31(16-18)25(34)24-29-28-23(35-24)22(33)27-19-8-4-3-5-9-19/h3-5,8-13,18H,6-7,14-16H2,1-2H3,(H,26,32)(H,27,33)/t18-/m1/s1.
What are the key properties of 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).