N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C23H22N4O2S — CID 167163435

IUPACN-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H](C)C4CC4)ccc23)cc1
InChIInChI=1S/C23H22N4O2S/c1-13(14-3-4-14)25-22(29)17-9-10-19-20(11-17)30-23-26-18(12-27(19)23)15-5-7-16(8-6-15)21(28)24-2/h5-14H,3-4H2,1-2H3,(H,24,28)(H,25,29)/t13-/m1/s1
InChIKeyDEGKIWFXCQYQFQ-CYBMUJFWSA-N
MW418.52 g/mol
LogP4.10
Rot. Bonds5

About N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 167163435) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID167163435
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H](C)C4CC4)ccc23)cc1
InChIInChI=1S/C23H22N4O2S/c1-13(14-3-4-14)25-22(29)17-9-10-19-20(11-17)30-23-26-18(12-27(19)23)15-5-7-16(8-6-15)21(28)24-2/h5-14H,3-4H2,1-2H3,(H,24,28)(H,25,29)/t13-/m1/s1
InChIKeyDEGKIWFXCQYQFQ-CYBMUJFWSA-N
XLogP4.10
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
2-(4-methylphenyl)-N~7~-propylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018305
N~7~-[3-(1-azepanyl)propyl]-2-phenylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018540
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25153946
(S)-2-(3,5-dimethylphenylacetamido)-3-phenyl-N-[4-(imidazo[2,1-b]benzothiazol-2-yl)phenyl]propanamide
CID 51038988
(2R)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
CID 51038989
(2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
CID 51039002
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
CID 51039003
(2S)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
CID 57390565
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-imidazol-1-ylbenzamide
CID 71456487

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 167163435) is N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H](C)C4CC4)ccc23)cc1.
What is the InChIKey of N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is DEGKIWFXCQYQFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-13(14-3-4-14)25-22(29)17-9-10-19-20(11-17)30-23-26-18(12-27(19)23)15-5-7-16(8-6-15)21(28)24-2/h5-14H,3-4H2,1-2H3,(H,24,28)(H,25,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 167163435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).