2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide

C16H21N3OS — CID 104677484

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESNCC1(CC(=O)Nc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H21N3OS/c17-11-16(8-4-1-5-9-16)10-14(20)19-15-18-12-6-2-3-7-13(12)21-15/h2-3,6-7H,1,4-5,8-11,17H2,(H,18,19,20)
InChIKeyAIJPZDITWGIQHG-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.53
Rot. Bonds4

About 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide

2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 104677484) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide
PubChem CID104677484
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESNCC1(CC(=O)Nc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H21N3OS/c17-11-16(8-4-1-5-9-16)10-14(20)19-15-18-12-6-2-3-7-13(12)21-15/h2-3,6-7H,1,4-5,8-11,17H2,(H,18,19,20)
InChIKeyAIJPZDITWGIQHG-UHFFFAOYSA-N
XLogP3.53
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(1-hydroxycyclohexyl)acetamide
CID 111536402
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
CID 115443740
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 115452221
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
N-(4-acetyl-1,3-thiazol-2-yl)-2-[1-(aminomethyl)cyclohexyl]acetamide
CID 104678293
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]cyclohexyl]acetamide
CID 86896980
2-[1-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 17349282

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 104677484) is 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide is NCC1(CC(=O)Nc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AIJPZDITWGIQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-11-16(8-4-1-5-9-16)10-14(20)19-15-18-12-6-2-3-7-13(12)21-15/h2-3,6-7H,1,4-5,8-11,17H2,(H,18,19,20).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 303.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 104677484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).