N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H21N7O2S2 — CID 4713761

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)s1
InChIInChI=1S/C17H21N7O2S2/c1-4-15-21-22-16(28-15)19-14(25)10-27-17-23-20-13(24(17)2)9-18-11-5-7-12(26-3)8-6-11/h5-8,18H,4,9-10H2,1-3H3,(H,19,22,25)
InChIKeyLQPPLQKYPDWKGF-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.58
Rot. Bonds9

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4713761) has the molecular formula C17H21N7O2S2 and a molecular weight of 419.54 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4713761
Molecular FormulaC17H21N7O2S2
Molecular Weight419.54 g/mol
Exact Mass419.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)s1
InChIInChI=1S/C17H21N7O2S2/c1-4-15-21-22-16(28-15)19-14(25)10-27-17-23-20-13(24(17)2)9-18-11-5-7-12(26-3)8-6-11/h5-8,18H,4,9-10H2,1-3H3,(H,19,22,25)
InChIKeyLQPPLQKYPDWKGF-UHFFFAOYSA-N
XLogP2.58
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
N-(3,4-dimethoxyphenyl)-2-{[4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666260
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 648493
Methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 655089
2-{5-[(4-Methoxy-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1136046
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 1151543
2-(5-{[(4-methoxyphenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-phen ylacetamide
CID 1164715
N-Cyclohexyl-2-{5-[2-(4-ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1165864
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N,N-diethyl-acetamide
CID 1165874
2-[3-amino-5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 1578136

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4713761) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LQPPLQKYPDWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S2/c1-4-15-21-22-16(28-15)19-14(25)10-27-17-23-20-13(24(17)2)9-18-11-5-7-12(26-3)8-6-11/h5-8,18H,4,9-10H2,1-3H3,(H,19,22,25).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 419.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4713761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).