tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate

C27H35ClN2O4S — CID 140752523

IUPACtert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate
SMILESCc1cc(C)c(CCC(=O)c2cc(Cl)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C27H35ClN2O4S/c1-16-13-17(2)29-25(32)21(16)7-8-23(31)22-14-19(28)15-24(18(22)3)35-20-9-11-30(12-10-20)26(33)34-27(4,5)6/h13-15,20H,7-12H2,1-6H3,(H,29,32)
InChIKeyLWDCNNBYLPSDTN-UHFFFAOYSA-N
MW519.11 g/mol
LogP6.26
Rot. Bonds6

About tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate

tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate (PubChem CID 140752523) has the molecular formula C27H35ClN2O4S and a molecular weight of 519.11 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate
PubChem CID140752523
Molecular FormulaC27H35ClN2O4S
Molecular Weight519.11 g/mol
Exact Mass518.20
IUPAC Nametert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate
SMILESCc1cc(C)c(CCC(=O)c2cc(Cl)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C27H35ClN2O4S/c1-16-13-17(2)29-25(32)21(16)7-8-23(31)22-14-19(28)15-24(18(22)3)35-20-9-11-30(12-10-20)26(33)34-27(4,5)6/h13-15,20H,7-12H2,1-6H3,(H,29,32)
InChIKeyLWDCNNBYLPSDTN-UHFFFAOYSA-N
XLogP6.26
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate
CID 149168168
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CID 122684865
tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate
CID 123608787
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-methylamino]-2-methylbenzamide
CID 66576544
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
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tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
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CID 142300541
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate
CID 86684892
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 157345233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate (CID 140752523) is tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate is Cc1cc(C)c(CCC(=O)c2cc(Cl)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)c2C)c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate?
The InChIKey is LWDCNNBYLPSDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O4S/c1-16-13-17(2)29-25(32)21(16)7-8-23(31)22-14-19(28)15-24(18(22)3)35-20-9-11-30(12-10-20)26(33)34-27(4,5)6/h13-15,20H,7-12H2,1-6H3,(H,29,32).
What are the key properties of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate?
tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate has a molecular weight of 519.11 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 140752523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).