N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide

C19H21N7O3S2 — CID 24553661

IUPACN'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H21N7O3S2/c1-12-2-4-13(5-3-12)16-22-24-18(30)26(16)10-15(27)21-23-17(28)14-11-31-19(20-14)25-6-8-29-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,30)
InChIKeyVMNNGTVELNNVBE-UHFFFAOYSA-N
MW459.56 g/mol
LogP1.67
Rot. Bonds5

About N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide

N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide (PubChem CID 24553661) has the molecular formula C19H21N7O3S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
PubChem CID24553661
Molecular FormulaC19H21N7O3S2
Molecular Weight459.56 g/mol
Exact Mass459.11
IUPAC NameN'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H21N7O3S2/c1-12-2-4-13(5-3-12)16-22-24-18(30)26(16)10-15(27)21-23-17(28)14-11-31-19(20-14)25-6-8-29-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,30)
InChIKeyVMNNGTVELNNVBE-UHFFFAOYSA-N
XLogP1.67
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-morpholin-4-yl-2-pyridinyl)acetamide
CID 22831253
N'-[3-(2,4-dimethylphenyl)propanoyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 41452787
1,3-bis[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]urea
CID 24574552
N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55520553
N'-(5-methylfuran-2-carbonyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 18120592
2-methyl-N-[2-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 55346400
3,4-dimethyl-N-[2-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 24553651
4-tert-butyl-N-[2-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 31718296
N'-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 55454915
3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide
CID 18277630
3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide
CID 27685707
N'-(cyclopropanecarbonyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 17439911

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide?
The IUPAC name of N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide (CID 24553661) is N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1.
What is the InChIKey of N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide?
The InChIKey is VMNNGTVELNNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S2/c1-12-2-4-13(5-3-12)16-22-24-18(30)26(16)10-15(27)21-23-17(28)14-11-31-19(20-14)25-6-8-29-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,30).
What are the key properties of N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide?
N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide has a molecular weight of 459.56 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 24553661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).