methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate

C27H31N5O3S — CID 53246234

IUPACmethyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](C)N(CC(=O)N3CCc4nc(-c5ccccc5)sc4C3)[C@@H](C)C2)nc1
InChIInChI=1S/C27H31N5O3S/c1-18-14-31(24-10-9-21(13-28-24)27(34)35-3)15-19(2)32(18)17-25(33)30-12-11-22-23(16-30)36-26(29-22)20-7-5-4-6-8-20/h4-10,13,18-19H,11-12,14-17H2,1-3H3/t18-,19+
InChIKeyRJEUNCHUCXIOFI-KDURUIRLSA-N
MW505.64 g/mol
LogP3.48
Rot. Bonds5

About methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate

methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 53246234) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID53246234
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Namemethyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](C)N(CC(=O)N3CCc4nc(-c5ccccc5)sc4C3)[C@@H](C)C2)nc1
InChIInChI=1S/C27H31N5O3S/c1-18-14-31(24-10-9-21(13-28-24)27(34)35-3)15-19(2)32(18)17-25(33)30-12-11-22-23(16-30)36-26(29-22)20-7-5-4-6-8-20/h4-10,13,18-19H,11-12,14-17H2,1-3H3/t18-,19+
InChIKeyRJEUNCHUCXIOFI-KDURUIRLSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

2-[(2R,6S)-2,6-dimethyl-4-pyrimidin-5-ylpiperazin-1-yl]-1-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone
CID 53246582
2-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 70892376
2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone
CID 53246111
methyl 3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
CID 80556382
2-[2,6-dimethyl-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-1-(2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 77263735
methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
CID 59755909
2-[2,6-dimethyl-4-[5-(1-methyltetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]-1-(2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 77476137
[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-phenylmethanone
CID 50770228
1-[2-(3-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
CID 95851674
methyl N-[5-(2-benzamidoacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528743
N-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 53060372
1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-phenylethanone
CID 59128876

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate (CID 53246234) is methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C[C@@H](C)N(CC(=O)N3CCc4nc(-c5ccccc5)sc4C3)[C@@H](C)C2)nc1.
What is the InChIKey of methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is RJEUNCHUCXIOFI-KDURUIRLSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-18-14-31(24-10-9-21(13-28-24)27(34)35-3)15-19(2)32(18)17-25(33)30-12-11-22-23(16-30)36-26(29-22)20-7-5-4-6-8-20/h4-10,13,18-19H,11-12,14-17H2,1-3H3/t18-,19+.
What are the key properties of methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3R,5S)-3,5-dimethyl-4-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 53246234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).