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

C20H32N4O3S — CID 68907891

IUPACtert-butyl N-[(1R,2S)-2-[methyl-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamate
SMILESCN1CCc2nc(C(=O)N(C)[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)sc2C1
InChIInChI=1S/C20H32N4O3S/c1-20(2,3)27-19(26)22-13-8-6-7-9-15(13)24(5)18(25)17-21-14-10-11-23(4)12-16(14)28-17/h13,15H,6-12H2,1-5H3,(H,22,26)/t13-,15+/m1/s1
InChIKeyDMXNKWGMEJMVCQ-HIFRSBDPSA-N
MW408.57 g/mol
LogP3.04
Rot. Bonds3

About 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

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 (PubChem CID 68907891) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[methyl-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamate
PubChem CID68907891
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Nametert-butyl N-[(1R,2S)-2-[methyl-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamate
SMILESCN1CCc2nc(C(=O)N(C)[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)sc2C1
InChIInChI=1S/C20H32N4O3S/c1-20(2,3)27-19(26)22-13-8-6-7-9-15(13)24(5)18(25)17-21-14-10-11-23(4)12-16(14)28-17/h13,15H,6-12H2,1-5H3,(H,22,26)/t13-,15+/m1/s1
InChIKeyDMXNKWGMEJMVCQ-HIFRSBDPSA-N
XLogP3.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(1R,2S)-2-hydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 97352650
tert-butyl N-[(2S)-2-(dimethylamino)cyclopentyl]carbamate
CID 143692343
lithium;hydride;5-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine-2-carboxylic acid
CID 173095890
N-cyclopentyl-N'-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxamide
CID 108506003
5-methyl-N-[(1R,2S)-2-[(5-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66792380
N-[(1R,2R,5S)-5-(dimethylcarbamoyl)-2-(methylideneamino)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 163491295
5-methyl-N-[(1R,2S)-2-[(5-methyl-6,7-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 71104846
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl (3R,4R)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[(5-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 142197863
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cycloheptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68907725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2nc(C(=O)N(C)[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)sc2C1.
What is the InChIKey of 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?
The InChIKey is DMXNKWGMEJMVCQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-20(2,3)27-19(26)22-13-8-6-7-9-15(13)24(5)18(25)17-21-14-10-11-23(4)12-16(14)28-17/h13,15H,6-12H2,1-5H3,(H,22,26)/t13-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.57 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68907891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).