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

C47H46N12O6S2 — CID 87417323

IUPAC1-[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
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CCc2ncn[nH]2)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CCc2nncn2C)s1
InChIInChI=1S/C24H24N6O3S.C23H22N6O3S/c1-15-8-10-19(18(12-15)22(31)17-6-4-5-7-20(17)33-3)27-23(32)28-24-25-13-16(34-24)9-11-21-29-26-14-30(21)2;1-14-7-9-18(17(11-14)21(30)16-5-3-4-6-19(16)32-2)27-22(31)28-23-24-12-15(33-23)8-10-20-25-13-26-29-20/h4-8,10,12-14H,9,11H2,1-3H3,(H2,25,27,28,32);3-7,9,11-13H,8,10H2,1-2H3,(H,25,26,29)(H2,24,27,28,31)
InChIKeyGWRIARVMKJQWRX-UHFFFAOYSA-N
MW939.10 g/mol
LogP8.49
Rot. Bonds16

About 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

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 (PubChem CID 87417323) has the molecular formula C47H46N12O6S2 and a molecular weight of 939.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87417323
Molecular FormulaC47H46N12O6S2
Molecular Weight939.10 g/mol
Exact Mass938.31
IUPAC Name1-[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
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CCc2ncn[nH]2)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CCc2nncn2C)s1
InChIInChI=1S/C24H24N6O3S.C23H22N6O3S/c1-15-8-10-19(18(12-15)22(31)17-6-4-5-7-20(17)33-3)27-23(32)28-24-25-13-16(34-24)9-11-21-29-26-14-30(21)2;1-14-7-9-18(17(11-14)21(30)16-5-3-4-6-19(16)32-2)27-22(31)28-23-24-12-15(33-23)8-10-20-25-13-26-29-20/h4-8,10,12-14H,9,11H2,1-3H3,(H2,25,27,28,32);3-7,9,11-13H,8,10H2,1-2H3,(H,25,26,29)(H2,24,27,28,31)
InChIKeyGWRIARVMKJQWRX-UHFFFAOYSA-N
XLogP8.49
TPSA232.92 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.10
LogP ≤ 58.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87230723
4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87230387
3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 87229992
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 167969899
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
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
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529656
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
1-methyl-2-[[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]imidazole-4-carboxylic acid
CID 87230670
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CCc2ncn[nH]2)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CCc2nncn2C)s1.
What is the InChIKey of 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?
The InChIKey is GWRIARVMKJQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S.C23H22N6O3S/c1-15-8-10-19(18(12-15)22(31)17-6-4-5-7-20(17)33-3)27-23(32)28-24-25-13-16(34-24)9-11-21-29-26-14-30(21)2;1-14-7-9-18(17(11-14)21(30)16-5-3-4-6-19(16)32-2)27-22(31)28-23-24-12-15(33-23)8-10-20-25-13-26-29-20/h4-8,10,12-14H,9,11H2,1-3H3,(H2,25,27,28,32);3-7,9,11-13H,8,10H2,1-2H3,(H,25,26,29)(H2,24,27,28,31).
What are the key properties of 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?
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 has a molecular weight of 939.10 g/mol, XLogP of 8.49, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87417323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).