N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide

C21H19N5O2S2 — CID 4117930

IUPACN-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)c1
InChIInChI=1S/C21H19N5O2S2/c1-28-15-6-4-5-13(9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-7-2-3-8-17(16)24-20(29)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,29)
InChIKeyBVSPQQFISIMLDG-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.36
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide

N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 4117930) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
PubChem CID4117930
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)c1
InChIInChI=1S/C21H19N5O2S2/c1-28-15-6-4-5-13(9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-7-2-3-8-17(16)24-20(29)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,29)
InChIKeyBVSPQQFISIMLDG-UHFFFAOYSA-N
XLogP4.36
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methoxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea
CID 53492330
1-(4-(3-Methoxyphenyl)thiazol-2-yl)-3-phenylurea
CID 929876
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carboxylic acid (2-methoxy-phenyl)-amide
CID 651034
N-[4-(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3-thiazol-4-YL)phenyl]acetamide
CID 1092450
N-(2-Methoxy-phenyl)-2-[2-(3-phenyl-thioureido)-thiazol-4-yl]-acetamide
CID 1169035
N-(4-Methoxy-phenyl)-2-{4-[4-(3-methoxy-phenyl)-thiazol-2-yl]-piperazin-1-yl}-acetamide
CID 1447546
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carboxylic acid (3-methoxy-phenyl)-amide
CID 1447625
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 1447686
N-(2-Methoxy-phenyl)-2-[2-(3-p-tolyl-thioureido)-thiazol-4-yl]-acetamide
CID 3168636
N-(4-methoxybenzyl)-2-(2-((2-thioxo-1,2-dihydroquinazolin-4-yl)amino)thiazol-4-yl)acetamide
CID 4121748
2-[2-[(2-methoxyphenyl)carbamoylamino]thiazol-4-yl]-N-p-anisyl-acetamide
CID 16832534
N-(3-methoxybenzyl)-2-(2-(3-(2-methoxyphenyl)ureido)thiazol-4-yl)acetamide
CID 18567674

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide (CID 4117930) is N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is COc1cccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is BVSPQQFISIMLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-28-15-6-4-5-13(9-15)11-22-18(27)10-14-12-30-21(23-14)26-19-16-7-2-3-8-17(16)24-20(29)25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,23,24,25,26,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide?
N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 4117930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).