N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide

C23H27N5O2S — CID 46329798

IUPACN-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN(C)Cc3ccccc3)c2)s1
InChIInChI=1S/C23H27N5O2S/c1-3-20-26-27-23(31-20)22(30)25-19-12-7-11-18(15-19)21(29)24-13-8-14-28(2)16-17-9-5-4-6-10-17/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyNQMLYBMDZAQHCM-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.60
Rot. Bonds10

About N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide

N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46329798) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46329798
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN(C)Cc3ccccc3)c2)s1
InChIInChI=1S/C23H27N5O2S/c1-3-20-26-27-23(31-20)22(30)25-19-12-7-11-18(15-19)21(29)24-13-8-14-28(2)16-17-9-5-4-6-10-17/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyNQMLYBMDZAQHCM-UHFFFAOYSA-N
XLogP3.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.60
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-N-[2-[benzyl(methyl)amino]ethyl]-2-N-(3-chlorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353826
5-ethyl-N-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329784
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
3-amino-N-[3-[benzyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119835670
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
5-ethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329782
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46327661
N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 46329931

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide (CID 46329798) is N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide is CCc1nnc(C(=O)Nc2cccc(C(=O)NCCCN(C)Cc3ccccc3)c2)s1.
What is the InChIKey of N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NQMLYBMDZAQHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-20-26-27-23(31-20)22(30)25-19-12-7-11-18(15-19)21(29)24-13-8-14-28(2)16-17-9-5-4-6-10-17/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46329798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).