2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride

C15H21ClN4OS2 — CID 119771916

IUPAC2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCCCc2nc3c(s2)CCCC3)cs1
InChIInChI=1S/C15H20N4OS2.ClH/c16-8-14-19-11(9-21-14)15(20)17-7-3-6-13-18-10-4-1-2-5-12(10)22-13;/h9H,1-8,16H2,(H,17,20);1H
InChIKeyDRIZXGKENQGSGQ-UHFFFAOYSA-N
MW372.95 g/mol
LogP2.72
Rot. Bonds6

About 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119771916) has the molecular formula C15H21ClN4OS2 and a molecular weight of 372.95 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119771916
Molecular FormulaC15H21ClN4OS2
Molecular Weight372.95 g/mol
Exact Mass372.08
IUPAC Name2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCCCc2nc3c(s2)CCCC3)cs1
InChIInChI=1S/C15H20N4OS2.ClH/c16-8-14-19-11(9-21-14)15(20)17-7-3-6-13-18-10-4-1-2-5-12(10)22-13;/h9H,1-8,16H2,(H,17,20);1H
InChIKeyDRIZXGKENQGSGQ-UHFFFAOYSA-N
XLogP2.72
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.95
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 119700463
2-(aminomethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119884791
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
CID 110442389
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 120624911
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
2-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrazole-3-carboxamide
CID 136522684
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119771916) is 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCc1nc(C(=O)NCCCc2nc3c(s2)CCCC3)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is DRIZXGKENQGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2.ClH/c16-8-14-19-11(9-21-14)15(20)17-7-3-6-13-18-10-4-1-2-5-12(10)22-13;/h9H,1-8,16H2,(H,17,20);1H.
What are the key properties of 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 372.95 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119771916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).