4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide

C16H21N3OS — CID 79511681

IUPAC4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C3CCC(CN)CC3)cc2s1
InChIInChI=1S/C16H21N3OS/c1-10-18-14-7-6-13(8-15(14)21-10)19-16(20)12-4-2-11(9-17)3-5-12/h6-8,11-12H,2-5,9,17H2,1H3,(H,19,20)
InChIKeyMCPMEOJUIBPKMP-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.31
Rot. Bonds3

About 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide

4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide (PubChem CID 79511681) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
PubChem CID79511681
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C3CCC(CN)CC3)cc2s1
InChIInChI=1S/C16H21N3OS/c1-10-18-14-7-6-13(8-15(14)21-10)19-16(20)12-4-2-11(9-17)3-5-12/h6-8,11-12H,2-5,9,17H2,1H3,(H,19,20)
InChIKeyMCPMEOJUIBPKMP-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
3-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 66009345
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
1-(cyclopropanecarbonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 26115537
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 114996370
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 4782960
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 16830594
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
4-(aminomethyl)-N-(1-benzothiophen-5-yl)cyclohexane-1-carboxamide
CID 79526732
(3S)-1-cyclopentyl-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8569707
2-(azetidin-3-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 64617382

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide (CID 79511681) is 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide is Cc1nc2ccc(NC(=O)C3CCC(CN)CC3)cc2s1.
What is the InChIKey of 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide?
The InChIKey is MCPMEOJUIBPKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-18-14-7-6-13(8-15(14)21-10)19-16(20)12-4-2-11(9-17)3-5-12/h6-8,11-12H,2-5,9,17H2,1H3,(H,19,20).
What are the key properties of 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide?
4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79511681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).