1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C27H27BrClN5O2S — CID 16747053

IUPAC1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCOc1c(Br)cc(-c2nc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)sc2Cl)cc1C1(C)CC1
InChIInChI=1S/C27H27BrClN5O2S/c1-27(7-8-27)18-12-17(13-19(28)23(18)36-2)22-24(29)37-26(32-22)16-5-10-33(11-6-16)21(35)14-34-15-31-20-4-3-9-30-25(20)34/h3-4,9,12-13,15-16H,5-8,10-11,14H2,1-2H3
InChIKeyCEMDOPAYXVSEHL-UHFFFAOYSA-N
MW600.97 g/mol
LogP6.44
Rot. Bonds6

About 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 16747053) has the molecular formula C27H27BrClN5O2S and a molecular weight of 600.97 g/mol. Its IUPAC name is 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID16747053
Molecular FormulaC27H27BrClN5O2S
Molecular Weight600.97 g/mol
Exact Mass599.08
IUPAC Name1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCOc1c(Br)cc(-c2nc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)sc2Cl)cc1C1(C)CC1
InChIInChI=1S/C27H27BrClN5O2S/c1-27(7-8-27)18-12-17(13-19(28)23(18)36-2)22-24(29)37-26(32-22)16-5-10-33(11-6-16)21(35)14-34-15-31-20-4-3-9-30-25(20)34/h3-4,9,12-13,15-16H,5-8,10-11,14H2,1-2H3
InChIKeyCEMDOPAYXVSEHL-UHFFFAOYSA-N
XLogP6.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone with MolForge

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Related Compounds

1-[4-[5-chloro-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 16747157
1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 158454674
2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde
CID 143478129
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 158058383
1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 135971168
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 3-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]propanoate
CID 158750047
1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone
CID 173152937
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate
CID 158266449
3-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121069843
1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione
CID 3715936
2-imidazo[4,5-b]pyridin-3-yl-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 59564331
6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 51582551

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 16747053) is 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is COc1c(Br)cc(-c2nc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)sc2Cl)cc1C1(C)CC1.
What is the InChIKey of 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is CEMDOPAYXVSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN5O2S/c1-27(7-8-27)18-12-17(13-19(28)23(18)36-2)22-24(29)37-26(32-22)16-5-10-33(11-6-16)21(35)14-34-15-31-20-4-3-9-30-25(20)34/h3-4,9,12-13,15-16H,5-8,10-11,14H2,1-2H3.
What are the key properties of 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 600.97 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 16747053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).