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

C22H31N5O2S — CID 92871070

IUPACN-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCC[C@@H](C)C3)c2)s1
InChIInChI=1S/C22H31N5O2S/c1-3-7-19-25-26-22(30-19)21(29)24-18-10-4-9-17(14-18)20(28)23-11-6-13-27-12-5-8-16(2)15-27/h4,9-10,14,16H,3,5-8,11-13,15H2,1-2H3,(H,23,28)(H,24,29)/t16-/m1/s1
InChIKeyDFZMJNIPDAMXDJ-MRXNPFEDSA-N
MW429.59 g/mol
LogP3.59
Rot. Bonds9

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

N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871070) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871070
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCC[C@@H](C)C3)c2)s1
InChIInChI=1S/C22H31N5O2S/c1-3-7-19-25-26-22(30-19)21(29)24-18-10-4-9-17(14-18)20(28)23-11-6-13-27-12-5-8-16(2)15-27/h4,9-10,14,16H,3,5-8,11-13,15H2,1-2H3,(H,23,28)(H,24,29)/t16-/m1/s1
InChIKeyDFZMJNIPDAMXDJ-MRXNPFEDSA-N
XLogP3.59
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.59
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

5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871107
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 46329931
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354692
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330081
5-ethyl-N-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329784
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
3-bromo-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
CID 47035917
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide (CID 92871070) is N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide is CCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCC[C@@H](C)C3)c2)s1.
What is the InChIKey of N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DFZMJNIPDAMXDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-3-7-19-25-26-22(30-19)21(29)24-18-10-4-9-17(14-18)20(28)23-11-6-13-27-12-5-8-16(2)15-27/h4,9-10,14,16H,3,5-8,11-13,15H2,1-2H3,(H,23,28)(H,24,29)/t16-/m1/s1.
What are the key properties of N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).