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

C49H40N8O8S4 — CID 161326479

IUPAC6-[[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
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(Sc2ccc(C(=O)O)cn2)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(Sc2ccccn2)s1
InChIInChI=1S/C25H20N4O5S2.C24H20N4O3S2/c1-14-7-9-18(17(11-14)22(30)16-5-3-4-6-19(16)34-2)28-24(33)29-25-27-13-21(36-25)35-20-10-8-15(12-26-20)23(31)32;1-15-10-11-18(17(13-15)22(29)16-7-3-4-8-19(16)31-2)27-23(30)28-24-26-14-21(33-24)32-20-9-5-6-12-25-20/h3-13H,1-2H3,(H,31,32)(H2,27,28,29,33);3-14H,1-2H3,(H2,26,27,28,30)
InChIKeyVKVLUQCMDQJAAI-UHFFFAOYSA-N
MW997.17 g/mol
LogP11.46
Rot. Bonds15

About 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

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 (PubChem CID 161326479) has the molecular formula C49H40N8O8S4 and a molecular weight of 997.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID161326479
Molecular FormulaC49H40N8O8S4
Molecular Weight997.17 g/mol
Exact Mass996.19
IUPAC Name6-[[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
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(Sc2ccc(C(=O)O)cn2)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(Sc2ccccn2)s1
InChIInChI=1S/C25H20N4O5S2.C24H20N4O3S2/c1-14-7-9-18(17(11-14)22(30)16-5-3-4-6-19(16)34-2)28-24(33)29-25-27-13-21(36-25)35-20-10-8-15(12-26-20)23(31)32;1-15-10-11-18(17(13-15)22(29)16-7-3-4-8-19(16)31-2)27-23(30)28-24-26-14-21(33-24)32-20-9-5-6-12-25-20/h3-13H,1-2H3,(H,31,32)(H2,27,28,29,33);3-14H,1-2H3,(H2,26,27,28,30)
InChIKeyVKVLUQCMDQJAAI-UHFFFAOYSA-N
XLogP11.46
TPSA223.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.17
LogP ≤ 511.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732810
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-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87230723
4-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 63744641
1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid
CID 158867574
6-(2-methoxyphenyl)sulfanylpyridine-3-carboxylic acid
CID 55136319
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
[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate
CID 87418941
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
N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide
CID 87230314

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(Sc2ccc(C(=O)O)cn2)s1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(Sc2ccccn2)s1.
What is the InChIKey of 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?
The InChIKey is VKVLUQCMDQJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S2.C24H20N4O3S2/c1-14-7-9-18(17(11-14)22(30)16-5-3-4-6-19(16)34-2)28-24(33)29-25-27-13-21(36-25)35-20-10-8-15(12-26-20)23(31)32;1-15-10-11-18(17(13-15)22(29)16-7-3-4-8-19(16)31-2)27-23(30)28-24-26-14-21(33-24)32-20-9-5-6-12-25-20/h3-13H,1-2H3,(H,31,32)(H2,27,28,29,33);3-14H,1-2H3,(H2,26,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 997.17 g/mol, XLogP of 11.46, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161326479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).