2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide

C21H28N4OS2 — CID 78866101

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(N(C(=O)CSc2nnc(NCc3ccccc3)s2)C2CC2)CC1
InChIInChI=1S/C21H28N4OS2/c1-15-7-9-17(10-8-15)25(18-11-12-18)19(26)14-27-21-24-23-20(28-21)22-13-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3,(H,22,23)
InChIKeyTYKPBTQDUAYALC-UHFFFAOYSA-N
MW416.62 g/mol
LogP4.81
Rot. Bonds8

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide (PubChem CID 78866101) has the molecular formula C21H28N4OS2 and a molecular weight of 416.62 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
PubChem CID78866101
Molecular FormulaC21H28N4OS2
Molecular Weight416.62 g/mol
Exact Mass416.17
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(N(C(=O)CSc2nnc(NCc3ccccc3)s2)C2CC2)CC1
InChIInChI=1S/C21H28N4OS2/c1-15-7-9-17(10-8-15)25(18-11-12-18)19(26)14-27-21-24-23-20(28-21)22-13-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3,(H,22,23)
InChIKeyTYKPBTQDUAYALC-UHFFFAOYSA-N
XLogP4.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-N-cyclopropyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 87019093
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 30989026
2-[[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 7449078
N-cyclohexyl-N-ethyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067667
N-methyl-N-(4-methylcyclohexyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46626738
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5236735
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
N-benzyl-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18194116
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3382956

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide (CID 78866101) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide is CC1CCC(N(C(=O)CSc2nnc(NCc3ccccc3)s2)C2CC2)CC1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
The InChIKey is TYKPBTQDUAYALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS2/c1-15-7-9-17(10-8-15)25(18-11-12-18)19(26)14-27-21-24-23-20(28-21)22-13-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3,(H,22,23).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide has a molecular weight of 416.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 78866101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).