4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride

C15H20ClN3O2S — CID 120918147

IUPAC4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)C3(CN)CCOCC3)nc12.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-10-3-2-4-11-12(10)17-14(21-11)18-13(19)15(9-16)5-7-20-8-6-15;/h2-4H,5-9,16H2,1H3,(H,17,18,19);1H
InChIKeyXYIVYXPDMJZTDP-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.72
Rot. Bonds3

About 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride (PubChem CID 120918147) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
PubChem CID120918147
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)C3(CN)CCOCC3)nc12.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-10-3-2-4-11-12(10)17-14(21-11)18-13(19)15(9-16)5-7-20-8-6-15;/h2-4H,5-9,16H2,1H3,(H,17,18,19);1H
InChIKeyXYIVYXPDMJZTDP-UHFFFAOYSA-N
XLogP2.72
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(4-methyloxan-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 104819782
4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
CID 115439713
4-(aminomethyl)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide;hydrochloride
CID 120926106
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 115452221
4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 120926095
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
CID 115439600
3-(aminomethyl)-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 166276014
N-(5-acetyl-1,3-thiazol-2-yl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120933971
4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride
CID 120932965
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
CID 115443740
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxane-4-carboxamide
CID 115439503
4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide
CID 120935259

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride (CID 120918147) is 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride is Cc1cccc2sc(NC(=O)C3(CN)CCOCC3)nc12.Cl.
What is the InChIKey of 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride?
The InChIKey is XYIVYXPDMJZTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.ClH/c1-10-3-2-4-11-12(10)17-14(21-11)18-13(19)15(9-16)5-7-20-8-6-15;/h2-4H,5-9,16H2,1H3,(H,17,18,19);1H.
What are the key properties of 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120918147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).