(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C21H29N3O2S2 — CID 7485715

IUPAC(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)c1ccc(COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C21H29N3O2S2/c1-21(2,3)16-11-9-15(10-12-16)13-26-18(25)14-27-20-24-23-19(28-20)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,22,23)
InChIKeyUMKKZHZKOUCPAN-UHFFFAOYSA-N
MW419.62 g/mol
LogP5.42
Rot. Bonds7

About (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7485715) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7485715
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC Name(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)c1ccc(COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C21H29N3O2S2/c1-21(2,3)16-11-9-15(10-12-16)13-26-18(25)14-27-20-24-23-19(28-20)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,22,23)
InChIKeyUMKKZHZKOUCPAN-UHFFFAOYSA-N
XLogP5.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2435052
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971342
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485725
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2502167
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485778
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27918639
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971313
N-cyclohexyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 47096016
N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40623501
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485726
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 36540804

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7485715) is (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CC(C)(C)c1ccc(COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is UMKKZHZKOUCPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-21(2,3)16-11-9-15(10-12-16)13-26-18(25)14-27-20-24-23-19(28-20)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3,(H,22,23).
What are the key properties of (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 419.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7485715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).