1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea

C22H20N6O5S2 — CID 87230723

IUPAC1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CS(=O)(=O)c2ncn[nH]2)s1
InChIInChI=1S/C22H20N6O5S2/c1-13-7-8-17(16(9-13)19(29)15-5-3-4-6-18(15)33-2)26-20(30)27-21-23-10-14(34-21)11-35(31,32)22-24-12-25-28-22/h3-10,12H,11H2,1-2H3,(H,24,25,28)(H2,23,26,27,30)
InChIKeyWBDIHQKPHQFGIJ-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.43
Rot. Bonds8

About 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea

1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87230723) has the molecular formula C22H20N6O5S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID87230723
Molecular FormulaC22H20N6O5S2
Molecular Weight512.57 g/mol
Exact Mass512.09
IUPAC Name1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CS(=O)(=O)c2ncn[nH]2)s1
InChIInChI=1S/C22H20N6O5S2/c1-13-7-8-17(16(9-13)19(29)15-5-3-4-6-18(15)33-2)26-20(30)27-21-23-10-14(34-21)11-35(31,32)22-24-12-25-28-22/h3-10,12H,11H2,1-2H3,(H,24,25,28)(H2,23,26,27,30)
InChIKeyWBDIHQKPHQFGIJ-UHFFFAOYSA-N
XLogP3.43
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87230387
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazol-2-yl]urea;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87417323
3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 87229992
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-[(1-methyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea;1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87418858
6-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
CID 161326479
2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 157389716
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 167969899
4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87231472
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
CID 158506231
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]urea;methyl N-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methyl]carbamate
CID 159160427
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
CID 59732687

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea (CID 87230723) is 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CS(=O)(=O)c2ncn[nH]2)s1.
What is the InChIKey of 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is WBDIHQKPHQFGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S2/c1-13-7-8-17(16(9-13)19(29)15-5-3-4-6-18(15)33-2)26-20(30)27-21-23-10-14(34-21)11-35(31,32)22-24-12-25-28-22/h3-10,12H,11H2,1-2H3,(H,24,25,28)(H2,23,26,27,30).
What are the key properties of 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 512.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).