2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride

C17H22ClN3O2S — CID 120987782

IUPAC2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESCOCC(N)C(=O)Nc1nc2c(s1)CC(c1ccccc1)CC2.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-22-10-13(18)16(21)20-17-19-14-8-7-12(9-15(14)23-17)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,18H2,1H3,(H,19,20,21);1H
InChIKeyMHNOLFDLYGNZIY-UHFFFAOYSA-N
MW367.90 g/mol
LogP2.75
Rot. Bonds5

About 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride

2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 120987782) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
PubChem CID120987782
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESCOCC(N)C(=O)Nc1nc2c(s1)CC(c1ccccc1)CC2.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-22-10-13(18)16(21)20-17-19-14-8-7-12(9-15(14)23-17)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,18H2,1H3,(H,19,20,21);1H
InChIKeyMHNOLFDLYGNZIY-UHFFFAOYSA-N
XLogP2.75
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120561536
cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 100850122
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
2-(cyclopropylmethoxy)-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71884311
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60596798
2-acetamido-N-[(6R)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 95588654
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 75510344
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455
3-methyl-5-(methylamino)-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-thiazole-4-carboxamide
CID 56799690
2-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 119271168
N-tert-butyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 63472248
3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 60596740

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 120987782) is 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride is COCC(N)C(=O)Nc1nc2c(s1)CC(c1ccccc1)CC2.Cl.
What is the InChIKey of 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The InChIKey is MHNOLFDLYGNZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-22-10-13(18)16(21)20-17-19-14-8-7-12(9-15(14)23-17)11-5-3-2-4-6-11;/h2-6,12-13H,7-10,18H2,1H3,(H,19,20,21);1H.
What are the key properties of 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 120987782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).