N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H28N6OS3 — CID 19719015

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C(C)C)cs1
InChIInChI=1S/C21H28N6OS3/c1-4-16-10-15(11-29-16)18-23-26-21(27(18)13(2)3)30-12-17(28)22-20-25-24-19(31-20)14-8-6-5-7-9-14/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,25,28)
InChIKeyVIKWCJXYGFBLJO-UHFFFAOYSA-N
MW476.70 g/mol
LogP5.78
Rot. Bonds8

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19719015) has the molecular formula C21H28N6OS3 and a molecular weight of 476.70 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19719015
Molecular FormulaC21H28N6OS3
Molecular Weight476.70 g/mol
Exact Mass476.15
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C(C)C)cs1
InChIInChI=1S/C21H28N6OS3/c1-4-16-10-15(11-29-16)18-23-26-21(27(18)13(2)3)30-12-17(28)22-20-25-24-19(31-20)14-8-6-5-7-9-14/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,25,28)
InChIKeyVIKWCJXYGFBLJO-UHFFFAOYSA-N
XLogP5.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725792
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717832
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299302
ethyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19719030
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730188
N-(2-ethoxyphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719098
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719034
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19718656
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732140
N-(2,6-diethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719850
ethyl 2-[2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19719793
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718962

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19719015) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C(C)C)cs1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VIKWCJXYGFBLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS3/c1-4-16-10-15(11-29-16)18-23-26-21(27(18)13(2)3)30-12-17(28)22-20-25-24-19(31-20)14-8-6-5-7-9-14/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,25,28).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 476.70 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19719015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).