N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide

C20H27N5O3S — CID 46329931

IUPACN-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)s1
InChIInChI=1S/C20H27N5O3S/c1-2-5-17-23-24-20(29-17)19(27)22-16-7-3-6-15(14-16)18(26)21-8-4-9-25-10-12-28-13-11-25/h3,6-7,14H,2,4-5,8-13H2,1H3,(H,21,26)(H,22,27)
InChIKeyQQHKHLCAQWXNMS-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.19
Rot. Bonds9

About N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide

N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46329931) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46329931
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)s1
InChIInChI=1S/C20H27N5O3S/c1-2-5-17-23-24-20(29-17)19(27)22-16-7-3-6-15(14-16)18(26)21-8-4-9-25-10-12-28-13-11-25/h3,6-7,14H,2,4-5,8-13H2,1H3,(H,21,26)(H,22,27)
InChIKeyQQHKHLCAQWXNMS-UHFFFAOYSA-N
XLogP2.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871070
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
5-ethyl-N-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329784
5-[[2-(3-morpholin-4-ylpropylamino)-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319982
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330081
5-[3-oxo-3-[3-(4-propylpiperazin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354535
N-butyl-3-[(2-morpholin-4-ylacetyl)amino]benzamide
CID 54813916
3-N-(3-acetylphenyl)-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109053343

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide (CID 46329931) is N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide is CCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)s1.
What is the InChIKey of N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QQHKHLCAQWXNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-2-5-17-23-24-20(29-17)19(27)22-16-7-3-6-15(14-16)18(26)21-8-4-9-25-10-12-28-13-11-25/h3,6-7,14H,2,4-5,8-13H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46329931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).