methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C21H32N4O5S — CID 141308185

IUPACmethyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCCC(NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIInChI=1S/C21H32N4O5S/c1-20(2,3)30-19(28)24-21(18(27)29-5)9-6-7-13(11-21)22-16(26)17-23-14-8-10-25(4)12-15(14)31-17/h13H,6-12H2,1-5H3,(H,22,26)(H,24,28)
InChIKeyWCWJTZILADQMTD-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 141308185) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID141308185
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Namemethyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCCC(NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIInChI=1S/C21H32N4O5S/c1-20(2,3)30-19(28)24-21(18(27)29-5)9-6-7-13(11-21)22-16(26)17-23-14-8-10-25(4)12-15(14)31-17/h13H,6-12H2,1-5H3,(H,22,26)(H,24,28)
InChIKeyWCWJTZILADQMTD-UHFFFAOYSA-N
XLogP2.24
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-2-[methyl-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamate
CID 68907891
tert-butyl N-[[1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperidin-3-yl]methyl]carbamate
CID 172654604
N-[(1R,2S)-2-hydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 97352650
ethyl 4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 163583920
2,2-dimethyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propan-1-one
CID 83388806
CID 112708599
CID 112708599
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936546
N-cyclopentyl-N'-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxamide
CID 108506003
N-[(3R,4S)-1-acetyl-4-(2-oxopropanoylamino)piperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 143305515

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 141308185) is methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCCC(NC(=O)c2nc3c(s2)CN(C)CC3)C1.
What is the InChIKey of methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is WCWJTZILADQMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-20(2,3)30-19(28)24-21(18(27)29-5)9-6-7-13(11-21)22-16(26)17-23-14-8-10-25(4)12-15(14)31-17/h13H,6-12H2,1-5H3,(H,22,26)(H,24,28).
What are the key properties of methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 141308185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).