tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate

C19H22N4O2S — CID 144959679

IUPACtert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)SN(c2ccc3c(C#N)nccc3c2)C1
InChIInChI=1S/C19H22N4O2S/c1-13-11-22(26-23(12-13)18(24)25-19(2,3)4)15-5-6-16-14(9-15)7-8-21-17(16)10-20/h5-9,13H,11-12H2,1-4H3
InChIKeyRKJUTGAMNQDHNX-UHFFFAOYSA-N
MW370.48 g/mol
LogP4.36
Rot. Bonds1

About tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate

tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate (PubChem CID 144959679) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate
PubChem CID144959679
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)SN(c2ccc3c(C#N)nccc3c2)C1
InChIInChI=1S/C19H22N4O2S/c1-13-11-22(26-23(12-13)18(24)25-19(2,3)4)15-5-6-16-14(9-15)7-8-21-17(16)10-20/h5-9,13H,11-12H2,1-4H3
InChIKeyRKJUTGAMNQDHNX-UHFFFAOYSA-N
XLogP4.36
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 90186865
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
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tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 171599537
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
CID 59865025
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
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tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate
CID 156862388
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 3-[(6-cyano-3-pyridinyl)sulfonyl]azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate?
The IUPAC name of tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate (CID 144959679) is tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate is CC1CN(C(=O)OC(C)(C)C)SN(c2ccc3c(C#N)nccc3c2)C1.
What is the InChIKey of tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate?
The InChIKey is RKJUTGAMNQDHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13-11-22(26-23(12-13)18(24)25-19(2,3)4)15-5-6-16-14(9-15)7-8-21-17(16)10-20/h5-9,13H,11-12H2,1-4H3.
What are the key properties of tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate?
tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1-cyanoisoquinolin-6-yl)-4-methyl-1,2,6-thiadiazinane-2-carboxylate is sourced from PubChem (CID 144959679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).