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

C23H33N5O2S — CID 46327637

IUPACN-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCCCN3CCCC(C)C3)cc2)s1
InChIInChI=1S/C23H33N5O2S/c1-16(2)14-20-26-27-23(31-20)22(30)25-19-9-7-18(8-10-19)21(29)24-11-5-13-28-12-4-6-17(3)15-28/h7-10,16-17H,4-6,11-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyNPLRQPZATPZBEU-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.84
Rot. Bonds9

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

N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327637) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327637
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC NameN-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCCCN3CCCC(C)C3)cc2)s1
InChIInChI=1S/C23H33N5O2S/c1-16(2)14-20-26-27-23(31-20)22(30)25-19-9-7-18(8-10-19)21(29)24-11-5-13-28-12-4-6-17(3)15-28/h7-10,16-17H,4-6,11-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyNPLRQPZATPZBEU-UHFFFAOYSA-N
XLogP3.84
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.84
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-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354692
N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871070
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871107
5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327604
5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870226
6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554078
5-(2-methylpropyl)-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870153
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327620
5-[(4-chlorophenoxy)methyl]-N-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332576
3,4-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119693
3,4-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 133264409

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327637) is N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is CC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCCCN3CCCC(C)C3)cc2)s1.
What is the InChIKey of N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NPLRQPZATPZBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-16(2)14-20-26-27-23(31-20)22(30)25-19-9-7-18(8-10-19)21(29)24-11-5-13-28-12-4-6-17(3)15-28/h7-10,16-17H,4-6,11-15H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 443.62 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).