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

C22H31N5O2S — CID 92871066

IUPACN-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC[C@@H]3C)c2)s1
InChIInChI=1S/C22H31N5O2S/c1-3-8-19-25-26-22(30-19)21(29)24-18-11-6-10-17(15-18)20(28)23-12-7-14-27-13-5-4-9-16(27)2/h6,10-11,15-16H,3-5,7-9,12-14H2,1-2H3,(H,23,28)(H,24,29)/t16-/m0/s1
InChIKeyLPTMDTFZIZUNCV-INIZCTEOSA-N
MW429.59 g/mol
LogP3.74
Rot. Bonds9

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

N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871066) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871066
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC[C@@H]3C)c2)s1
InChIInChI=1S/C22H31N5O2S/c1-3-8-19-25-26-22(30-19)21(29)24-18-11-6-10-17(15-18)20(28)23-12-7-14-27-13-5-4-9-16(27)2/h6,10-11,15-16H,3-5,7-9,12-14H2,1-2H3,(H,23,28)(H,24,29)/t16-/m0/s1
InChIKeyLPTMDTFZIZUNCV-INIZCTEOSA-N
XLogP3.74
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 ≤ 53.74
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-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871070
5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870226
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-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 46329931
5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871838
5-ethyl-N-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329784
N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 92875905
tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473842
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
3-(methanesulfonamido)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 51221498

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide (CID 92871066) is N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide is CCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCCC[C@@H]3C)c2)s1.
What is the InChIKey of N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LPTMDTFZIZUNCV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-3-8-19-25-26-22(30-19)21(29)24-18-11-6-10-17(15-18)20(28)23-12-7-14-27-13-5-4-9-16(27)2/h6,10-11,15-16H,3-5,7-9,12-14H2,1-2H3,(H,23,28)(H,24,29)/t16-/m0/s1.
What are the key properties of N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).