2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate

C19H22N4O3S — CID 175039193

IUPAC2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
SMILESCc1cccc2sc(C(=O)NC(Cn3ccnc3)C(=O)OCC(C)C)nc12
InChIInChI=1S/C19H22N4O3S/c1-12(2)10-26-19(25)14(9-23-8-7-20-11-23)21-17(24)18-22-16-13(3)5-4-6-15(16)27-18/h4-8,11-12,14H,9-10H2,1-3H3,(H,21,24)
InChIKeyOUSIYZWVWGRWEZ-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.80
Rot. Bonds7

About 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate

2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate (PubChem CID 175039193) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
PubChem CID175039193
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
SMILESCc1cccc2sc(C(=O)NC(Cn3ccnc3)C(=O)OCC(C)C)nc12
InChIInChI=1S/C19H22N4O3S/c1-12(2)10-26-19(25)14(9-23-8-7-20-11-23)21-17(24)18-22-16-13(3)5-4-6-15(16)27-18/h4-8,11-12,14H,9-10H2,1-3H3,(H,21,24)
InChIKeyOUSIYZWVWGRWEZ-UHFFFAOYSA-N
XLogP2.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175041299
2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175043564
2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 175046914
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
CID 134154971
propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042313
propan-2-yl 2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042143
2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
CID 155543579
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
N-(1-imidazol-1-ylpropan-2-yl)-5-methylthiophene-2-carboxamide
CID 47187508
propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134145234
N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-1-benzothiophene-2-carboxamide
CID 124589580
N-[(2S)-1-imidazol-1-yl-4-methylpentan-2-yl]-4-phenylbenzamide
CID 155511960

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
The IUPAC name of 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate (CID 175039193) is 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate.
What is the SMILES notation for 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
The canonical SMILES for 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate is Cc1cccc2sc(C(=O)NC(Cn3ccnc3)C(=O)OCC(C)C)nc12.
What is the InChIKey of 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
The InChIKey is OUSIYZWVWGRWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12(2)10-26-19(25)14(9-23-8-7-20-11-23)21-17(24)18-22-16-13(3)5-4-6-15(16)27-18/h4-8,11-12,14H,9-10H2,1-3H3,(H,21,24).
What are the key properties of 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate?
2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate has a molecular weight of 386.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 175039193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).