tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate

C31H46N2O4S2 — CID 145396271

IUPACtert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate
SMILESCOc1nc(C)cc(C)c1CCCCCc1sc(CC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1C(=O)SC
InChIInChI=1S/C31H46N2O4S2/c1-20-18-21(2)32-28(36-7)24(20)12-10-9-11-13-25-27(29(34)38-8)22(3)26(39-25)19-23-14-16-33(17-15-23)30(35)37-31(4,5)6/h18,23H,9-17,19H2,1-8H3
InChIKeyGUYPEAUTBJOHEQ-UHFFFAOYSA-N
MW574.85 g/mol
LogP7.73
Rot. Bonds10

About tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 145396271) has the molecular formula C31H46N2O4S2 and a molecular weight of 574.85 g/mol. Its IUPAC name is tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate
PubChem CID145396271
Molecular FormulaC31H46N2O4S2
Molecular Weight574.85 g/mol
Exact Mass574.29
IUPAC Nametert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate
SMILESCOc1nc(C)cc(C)c1CCCCCc1sc(CC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1C(=O)SC
InChIInChI=1S/C31H46N2O4S2/c1-20-18-21(2)32-28(36-7)24(20)12-10-9-11-13-25-27(29(34)38-8)22(3)26(39-25)19-23-14-16-33(17-15-23)30(35)37-31(4,5)6/h18,23H,9-17,19H2,1-8H3
InChIKeyGUYPEAUTBJOHEQ-UHFFFAOYSA-N
XLogP7.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
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
tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane
CID 145222649
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
CID 170321990
tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 166678132
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848
tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 86280107
tert-butyl 4-[3-(aminomethyl)-4,6-dimethyl-2-pyridinyl]piperazine-1-carboxylate
CID 104933395
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate (CID 145396271) is tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate is COc1nc(C)cc(C)c1CCCCCc1sc(CC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1C(=O)SC.
What is the InChIKey of tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GUYPEAUTBJOHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4S2/c1-20-18-21(2)32-28(36-7)24(20)12-10-9-11-13-25-27(29(34)38-8)22(3)26(39-25)19-23-14-16-33(17-15-23)30(35)37-31(4,5)6/h18,23H,9-17,19H2,1-8H3.
What are the key properties of tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 574.85 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 145396271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).