tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol

C71H81BClN7O12S — CID 158291378

IUPACtert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)C1.COc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(-c3ccc(OC4CCCCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(Cl)c2o1.CS
InChIInChI=1S/C30H29N3O4.C23H33BN2O5.C17H15ClN2O3.CH4S/c1-33(2)30(34)20-9-11-24(27(16-20)35-3)28-17-25-29(37-28)23(13-14-32-25)19-10-12-26(21(15-19)18-31)36-22-7-5-4-6-8-22;1-21(2,3)29-20(27)26-12-8-9-18(15-26)28-19-11-10-17(13-16(19)14-25)24-30-22(4,5)23(6,7)31-24;1-20(2)17(21)10-4-5-11(14(8-10)22-3)15-9-13-16(23-15)12(18)6-7-19-13;1-2/h9-17,22H,4-8H2,1-3H3;10-11,13,18H,8-9,12,15H2,1-7H3;4-9H,1-3H3;2H,1H3
InChIKeyGLJWNCZMBUTKHF-UHFFFAOYSA-N
MW1302.80 g/mol
LogP14.50
Rot. Bonds12

About tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol

tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol (PubChem CID 158291378) has the molecular formula C71H81BClN7O12S and a molecular weight of 1302.80 g/mol. Its IUPAC name is tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol.

Molecular Properties

Compound Nametert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol
PubChem CID158291378
Molecular FormulaC71H81BClN7O12S
Molecular Weight1302.80 g/mol
Exact Mass1301.54
IUPAC Nametert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)C1.COc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(-c3ccc(OC4CCCCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(Cl)c2o1.CS
InChIInChI=1S/C30H29N3O4.C23H33BN2O5.C17H15ClN2O3.CH4S/c1-33(2)30(34)20-9-11-24(27(16-20)35-3)28-17-25-29(37-28)23(13-14-32-25)19-10-12-26(21(15-19)18-31)36-22-7-5-4-6-8-22;1-21(2,3)29-20(27)26-12-8-9-18(15-26)28-19-11-10-17(13-16(19)14-25)24-30-22(4,5)23(6,7)31-24;1-20(2)17(21)10-4-5-11(14(8-10)22-3)15-9-13-16(23-15)12(18)6-7-19-13;1-2/h9-17,22H,4-8H2,1-3H3;10-11,13,18H,8-9,12,15H2,1-7H3;4-9H,1-3H3;2H,1H3
InChIKeyGLJWNCZMBUTKHF-UHFFFAOYSA-N
XLogP14.50
TPSA225.18 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.80
LogP ≤ 514.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol with MolForge

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Related Compounds

Tert-butyl 4-[2-cyano-4-[2-[4-(dimethylcarbamoyl)-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 124155981
Tert-butyl 3-[2-cyano-4-[2-[4-(dimethylcarbamoyl)-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]phenoxy]-4-fluoropyrrolidine-1-carboxylate
CID 124156081
tert-butyl (3S,4R)-4-[2-cyano-4-[2-[4-(dimethylcarbamoyl)-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 124156355
Tert-butyl 3-[2-cyano-4-[2-[4-(dimethylcarbamoyl)-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]phenoxy]-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124156594
CID 157713831
CID 157713831
CID 159397324
CID 159397324
tert-butyl 4-[2-cyano-4-[2-[6-(dimethylcarbamoyl)-4-methoxy-3-pyridinyl]furo[3,2-b]pyridin-7-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-difluoropiperidine-1-carboxylate;5-(7-chlorofuro[3,2-b]pyridin-2-yl)-4-methoxy-N,N-dimethylpyridine-2-carboxamide;5-[7-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide;dihydrochloride
CID 160269495
Tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate
CID 71679525
5-[2-[4-(4-Hydroxypiperidine-1-carbonyl)-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 117772963
Tert-butyl 3-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-methylpyrrolidine-1-carboxylate
CID 124155922
5-[2-[2-Methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 124155929
Tert-butyl 3-[[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]pyrrolidine-1-carboxylate
CID 124155958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol?
The IUPAC name of tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol (CID 158291378) is tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol.
What is the SMILES notation for tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol?
The canonical SMILES for tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol is CC(C)(C)OC(=O)N1CCCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)C1.COc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(-c3ccc(OC4CCCCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)ccc1-c1cc2nccc(Cl)c2o1.CS.
What is the InChIKey of tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol?
The InChIKey is GLJWNCZMBUTKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4.C23H33BN2O5.C17H15ClN2O3.CH4S/c1-33(2)30(34)20-9-11-24(27(16-20)35-3)28-17-25-29(37-28)23(13-14-32-25)19-10-12-26(21(15-19)18-31)36-22-7-5-4-6-8-22;1-21(2,3)29-20(27)26-12-8-9-18(15-26)28-19-11-10-17(13-16(19)14-25)24-30-22(4,5)23(6,7)31-24;1-20(2)17(21)10-4-5-11(14(8-10)22-3)15-9-13-16(23-15)12(18)6-7-19-13;1-2/h9-17,22H,4-8H2,1-3H3;10-11,13,18H,8-9,12,15H2,1-7H3;4-9H,1-3H3;2H,1H3.
What are the key properties of tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol?
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol has a molecular weight of 1302.80 g/mol, XLogP of 14.50, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-3-methoxy-N,N-dimethylbenzamide;4-[7-(3-cyano-4-cyclohexyloxyphenyl)furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzamide;methanethiol is sourced from PubChem (CID 158291378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).