N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide

C16H21N3OS — CID 154577575

IUPACN-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESNC1(CNC(=O)c2ccc3ncsc3c2)CCCCCC1
InChIInChI=1S/C16H21N3OS/c17-16(7-3-1-2-4-8-16)10-18-15(20)12-5-6-13-14(9-12)21-11-19-13/h5-6,9,11H,1-4,7-8,10,17H2,(H,18,20)
InChIKeyYJGUJUBFHFDLNW-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.08
Rot. Bonds3

About N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 154577575) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID154577575
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESNC1(CNC(=O)c2ccc3ncsc3c2)CCCCCC1
InChIInChI=1S/C16H21N3OS/c17-16(7-3-1-2-4-8-16)10-18-15(20)12-5-6-13-14(9-12)21-11-19-13/h5-6,9,11H,1-4,7-8,10,17H2,(H,18,20)
InChIKeyYJGUJUBFHFDLNW-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-(cyclohexylmethyl)-1,3-benzothiazole-6-carboxamide
CID 2093191
1-(1,3-benzothiazole-6-carbonylamino)cyclobutane-1-carboxylic acid
CID 81157747
N-cycloheptyl-1,3-benzothiazole-6-carboxamide
CID 2092233
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1,3-benzothiazole-6-carboxamide
CID 100731076
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549689
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,3-benzothiazole-6-carboxamide
CID 103839934
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzothiazole-6-carboxamide
CID 103843357
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 106122209

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 154577575) is N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide is NC1(CNC(=O)c2ccc3ncsc3c2)CCCCCC1.
What is the InChIKey of N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is YJGUJUBFHFDLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-16(7-3-1-2-4-8-16)10-18-15(20)12-5-6-13-14(9-12)21-11-19-13/h5-6,9,11H,1-4,7-8,10,17H2,(H,18,20).
What are the key properties of N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocycloheptyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154577575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).