N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C18H19N5OS3 — CID 7797968

IUPACN-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESC=CCNc1nnc(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)s1
InChIInChI=1S/C18H19N5OS3/c1-3-8-19-17-22-23-18(27-17)26-11-14-10-25-16(21-14)9-15(24)20-13-6-4-12(2)5-7-13/h3-7,10H,1,8-9,11H2,2H3,(H,19,22)(H,20,24)
InChIKeyZMBZPBBJVSYLSN-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.37
Rot. Bonds9

About N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 7797968) has the molecular formula C18H19N5OS3 and a molecular weight of 417.59 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID7797968
Molecular FormulaC18H19N5OS3
Molecular Weight417.59 g/mol
Exact Mass417.08
IUPAC NameN-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESC=CCNc1nnc(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)s1
InChIInChI=1S/C18H19N5OS3/c1-3-8-19-17-22-23-18(27-17)26-11-14-10-25-16(21-14)9-15(24)20-13-6-4-12(2)5-7-13/h3-7,10H,1,8-9,11H2,2H3,(H,19,22)(H,20,24)
InChIKeyZMBZPBBJVSYLSN-UHFFFAOYSA-N
XLogP4.37
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 18165695
2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 52756425
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 40703655
2-[4-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 52756424
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823
N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 30546989
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
2-[4-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496598
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 7385215
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 7797968) is N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is C=CCNc1nnc(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)s1.
What is the InChIKey of N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZMBZPBBJVSYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS3/c1-3-8-19-17-22-23-18(27-17)26-11-14-10-25-16(21-14)9-15(24)20-13-6-4-12(2)5-7-13/h3-7,10H,1,8-9,11H2,2H3,(H,19,22)(H,20,24).
What are the key properties of N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 417.59 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 7797968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).