tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C28H29N5O4S — CID 166039191

IUPACtert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H]4[C@@H]5C[C@H]4N(C(=O)OC(C)(C)C)C5)ccc23)cc1
InChIInChI=1S/C28H29N5O4S/c1-28(2,3)37-27(36)33-13-18-11-21(33)23(18)31-25(35)17-9-10-20-22(12-17)38-26-30-19(14-32(20)26)15-5-7-16(8-6-15)24(34)29-4/h5-10,12,14,18,21,23H,11,13H2,1-4H3,(H,29,34)(H,31,35)/t18-,21-,23+/m1/s1
InChIKeyPLXVVWPJMCQIEM-AAIMPIBUSA-N
MW531.64 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 166039191) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID166039191
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Nametert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H]4[C@@H]5C[C@H]4N(C(=O)OC(C)(C)C)C5)ccc23)cc1
InChIInChI=1S/C28H29N5O4S/c1-28(2,3)37-27(36)33-13-18-11-21(33)23(18)31-25(35)17-9-10-20-22(12-17)38-26-30-19(14-32(20)26)15-5-7-16(8-6-15)24(34)29-4/h5-10,12,14,18,21,23H,11,13H2,1-4H3,(H,29,34)(H,31,35)/t18-,21-,23+/m1/s1
InChIKeyPLXVVWPJMCQIEM-AAIMPIBUSA-N
XLogP4.31
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163411
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163435
4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167532679
4-[6-[3-(3-hydroxycyclobutyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167666013
2-[4-(methylcarbamoyl)phenyl]-N-(1-propylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571980
2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571678
N-(2-methylcyclohexyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523505
N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
CID 172763244
N-(2,3-dimethylcyclohexyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523506
ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 177120604
6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 175792731

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 166039191) is tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H]4[C@@H]5C[C@H]4N(C(=O)OC(C)(C)C)C5)ccc23)cc1.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is PLXVVWPJMCQIEM-AAIMPIBUSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-28(2,3)37-27(36)33-13-18-11-21(33)23(18)31-25(35)17-9-10-20-22(12-17)38-26-30-19(14-32(20)26)15-5-7-16(8-6-15)24(34)29-4/h5-10,12,14,18,21,23H,11,13H2,1-4H3,(H,29,34)(H,31,35)/t18-,21-,23+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 166039191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).