methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate

C29H33ClFN5O3S — CID 170606266

IUPACmethyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(N2CCN(C(=O)c3nc4c(s3)CN(c3ccc(Cl)c(F)c3)CC4(C)C)C(C)(C)C2)nc1
InChIInChI=1S/C29H33ClFN5O3S/c1-28(2)16-35(19-7-8-20(30)21(31)13-19)15-22-25(28)33-26(40-22)27(38)36-11-10-34(17-29(36,3)4)23-9-6-18(14-32-23)12-24(37)39-5/h6-9,13-14H,10-12,15-17H2,1-5H3
InChIKeyNUTMTQGXNGBLTN-UHFFFAOYSA-N
MW586.13 g/mol
LogP5.08
Rot. Bonds5

About methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate

methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate (PubChem CID 170606266) has the molecular formula C29H33ClFN5O3S and a molecular weight of 586.13 g/mol. Its IUPAC name is methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
PubChem CID170606266
Molecular FormulaC29H33ClFN5O3S
Molecular Weight586.13 g/mol
Exact Mass585.20
IUPAC Namemethyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(N2CCN(C(=O)c3nc4c(s3)CN(c3ccc(Cl)c(F)c3)CC4(C)C)C(C)(C)C2)nc1
InChIInChI=1S/C29H33ClFN5O3S/c1-28(2)16-35(19-7-8-20(30)21(31)13-19)15-22-25(28)33-26(40-22)27(38)36-11-10-34(17-29(36,3)4)23-9-6-18(14-32-23)12-24(37)39-5/h6-9,13-14H,10-12,15-17H2,1-5H3
InChIKeyNUTMTQGXNGBLTN-UHFFFAOYSA-N
XLogP5.08
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate with MolForge

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Related Compounds

methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 176656715
2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 170606197
methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 170606065
2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 170606592
2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid
CID 170606139
methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 170606436
methyl 2-[6-[4-(7,7-dimethyl-5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-2-carbonyl)-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 170606274
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
CID 170606142
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride
CID 170606181
methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate
CID 170606420
methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 170606073
methyl 2-(6-piperazin-1-yl-3-pyridinyl)acetate
CID 139530958

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate (CID 170606266) is methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate is COC(=O)Cc1ccc(N2CCN(C(=O)c3nc4c(s3)CN(c3ccc(Cl)c(F)c3)CC4(C)C)C(C)(C)C2)nc1.
What is the InChIKey of methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?
The InChIKey is NUTMTQGXNGBLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O3S/c1-28(2)16-35(19-7-8-20(30)21(31)13-19)15-22-25(28)33-26(40-22)27(38)36-11-10-34(17-29(36,3)4)23-9-6-18(14-32-23)12-24(37)39-5/h6-9,13-14H,10-12,15-17H2,1-5H3.
What are the key properties of methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?
methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate has a molecular weight of 586.13 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 170606266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).