N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H19N5O4S2 — CID 3589864

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O4S2/c1-11-4-6-13(7-5-11)20-18-22-23-19(30-18)29-10-17(25)21-14-9-16(28-3)15(24(26)27)8-12(14)2/h4-9H,10H2,1-3H3,(H,20,22)(H,21,25)
InChIKeyPSJUYZZOJFRSPZ-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.55
Rot. Bonds8

About N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3589864) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3589864
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O4S2/c1-11-4-6-13(7-5-11)20-18-22-23-19(30-18)29-10-17(25)21-14-9-16(28-3)15(24(26)27)8-12(14)2/h4-9H,10H2,1-3H3,(H,20,22)(H,21,25)
InChIKeyPSJUYZZOJFRSPZ-UHFFFAOYSA-N
XLogP4.55
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23883758
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55467963
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 5024601
N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3438366
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2689529
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7825176
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 23969400
N'-(2-methoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetohydrazide
CID 24832515
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
N-(5-chloro-2-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754210
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3589864) is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cc(NC(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PSJUYZZOJFRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-11-4-6-13(7-5-11)20-18-22-23-19(30-18)29-10-17(25)21-14-9-16(28-3)15(24(26)27)8-12(14)2/h4-9H,10H2,1-3H3,(H,20,22)(H,21,25).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 445.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3589864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).