2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C25H26BrN5OS2 — CID 98419038

IUPAC2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)cs1
InChIInChI=1S/C25H26BrN5OS2/c1-16-6-3-4-8-21(16)31-23(17-7-5-11-27-13-17)29-30-25(31)34-15-19-14-33-24(28-19)20-12-18(26)9-10-22(20)32-2/h5,7,9-14,16,21H,3-4,6,8,15H2,1-2H3/t16-,21+/m1/s1
InChIKeyKJEQFPAYVJHLDW-IERDGZPVSA-N
MW556.56 g/mol
LogP7.28
Rot. Bonds7

About 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 98419038) has the molecular formula C25H26BrN5OS2 and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID98419038
Molecular FormulaC25H26BrN5OS2
Molecular Weight556.56 g/mol
Exact Mass555.08
IUPAC Name2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)cs1
InChIInChI=1S/C25H26BrN5OS2/c1-16-6-3-4-8-21(16)31-23(17-7-5-11-27-13-17)29-30-25(31)34-15-19-14-33-24(28-19)20-12-18(26)9-10-22(20)32-2/h5,7,9-14,16,21H,3-4,6,8,15H2,1-2H3/t16-,21+/m1/s1
InChIKeyKJEQFPAYVJHLDW-IERDGZPVSA-N
XLogP7.28
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
CID 40810237
4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 25400885
2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 16542348
N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26916449
2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16542321
4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16542654
2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51513548
4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 40856814
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole
CID 24671058
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 98419038) is 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is COc1ccc(Br)cc1-c1nc(CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)cs1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is KJEQFPAYVJHLDW-IERDGZPVSA-N. The full InChI is InChI=1S/C25H26BrN5OS2/c1-16-6-3-4-8-21(16)31-23(17-7-5-11-27-13-17)29-30-25(31)34-15-19-14-33-24(28-19)20-12-18(26)9-10-22(20)32-2/h5,7,9-14,16,21H,3-4,6,8,15H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 556.56 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 98419038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).