N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide

C27H32N4O3S — CID 46852580

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide
SMILESCOCCNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-34-16-15-28-24(32)17-20-7-9-21(10-8-20)22-11-13-23(14-12-22)26(33)29-27-31-30-25(35-27)18-19-5-3-2-4-6-19/h2-6,11-14,20-21H,7-10,15-18H2,1H3,(H,28,32)(H,29,31,33)
InChIKeyVHLRMRIBBPSHTR-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.81
Rot. Bonds10

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide (PubChem CID 46852580) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide
PubChem CID46852580
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide
SMILESCOCCNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-34-16-15-28-24(32)17-20-7-9-21(10-8-20)22-11-13-23(14-12-22)26(33)29-27-31-30-25(35-27)18-19-5-3-2-4-6-19/h2-6,11-14,20-21H,7-10,15-18H2,1H3,(H,28,32)(H,29,31,33)
InChIKeyVHLRMRIBBPSHTR-UHFFFAOYSA-N
XLogP4.81
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.81
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-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
CID 46847261
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 66740025
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16547310
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
CID 56645799
N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2264812

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide (CID 46852580) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide is COCCNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide?
The InChIKey is VHLRMRIBBPSHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-34-16-15-28-24(32)17-20-7-9-21(10-8-20)22-11-13-23(14-12-22)26(33)29-27-31-30-25(35-27)18-19-5-3-2-4-6-19/h2-6,11-14,20-21H,7-10,15-18H2,1H3,(H,28,32)(H,29,31,33).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide has a molecular weight of 492.65 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide is sourced from PubChem (CID 46852580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).