tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate

C37H45N3O5S — CID 130208514

IUPACtert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sc(C)c(C)c3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c2)c1C
InChIInChI=1S/C37H45N3O5S/c1-9-43-35(41)31-21-38-40(25(31)4)30-12-10-11-29(20-30)34-32(24(3)26(5)46-34)22-44-33-14-13-28(19-23(33)2)27-15-17-39(18-16-27)36(42)45-37(6,7)8/h10-14,19-21,27H,9,15-18,22H2,1-8H3
InChIKeyFVVHHKCEDGDRHA-UHFFFAOYSA-N
MW643.85 g/mol
LogP8.70
Rot. Bonds8

About tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate (PubChem CID 130208514) has the molecular formula C37H45N3O5S and a molecular weight of 643.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate
PubChem CID130208514
Molecular FormulaC37H45N3O5S
Molecular Weight643.85 g/mol
Exact Mass643.31
IUPAC Nametert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sc(C)c(C)c3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c2)c1C
InChIInChI=1S/C37H45N3O5S/c1-9-43-35(41)31-21-38-40(25(31)4)30-12-10-11-29(20-30)34-32(24(3)26(5)46-34)22-44-33-14-13-28(19-23(33)2)27-15-17-39(18-16-27)36(42)45-37(6,7)8/h10-14,19-21,27H,9,15-18,22H2,1-8H3
InChIKeyFVVHHKCEDGDRHA-UHFFFAOYSA-N
XLogP8.70
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130208534
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 177168423
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705
tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130203255
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
CID 130200039
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 175038811
ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 130211482
tert-butyl 4-(5-chloro-3-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 178075880
tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281052
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
CID 118998293
tert-butyl 4-(5-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 86702006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate (CID 130208514) is tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sc(C)c(C)c3COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c2)c1C.
What is the InChIKey of tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate?
The InChIKey is FVVHHKCEDGDRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O5S/c1-9-43-35(41)31-21-38-40(25(31)4)30-12-10-11-29(20-30)34-32(24(3)26(5)46-34)22-44-33-14-13-28(19-23(33)2)27-15-17-39(18-16-27)36(42)45-37(6,7)8/h10-14,19-21,27H,9,15-18,22H2,1-8H3.
What are the key properties of tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate has a molecular weight of 643.85 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[3-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]-4,5-dimethylthiophen-3-yl]methoxy]-3-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130208514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).