N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride

C18H28ClN3O3S — CID 122147816

IUPACN-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCCCC2CN)ccc1N1CCCS1(=O)=O.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13-11-14(7-8-17(13)21-9-4-10-25(21,23)24)18(22)20-16-6-3-2-5-15(16)12-19;/h7-8,11,15-16H,2-6,9-10,12,19H2,1H3,(H,20,22);1H
InChIKeyOEKZAYYQCHRDTJ-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.20
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride (PubChem CID 122147816) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride
PubChem CID122147816
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCCCC2CN)ccc1N1CCCS1(=O)=O.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13-11-14(7-8-17(13)21-9-4-10-25(21,23)24)18(22)20-16-6-3-2-5-15(16)12-19;/h7-8,11,15-16H,2-6,9-10,12,19H2,1H3,(H,20,22);1H
InChIKeyOEKZAYYQCHRDTJ-UHFFFAOYSA-N
XLogP2.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-4-methyl-3-methylsulfonylbenzamide;hydrochloride
CID 119602106
N-[2-(aminomethyl)cyclohexyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 119610619
N-[2-(aminomethyl)cyclohexyl]-3-(cyclopentylsulfamoyl)-4-methylbenzamide;hydrochloride
CID 119610853
N-[2-(aminomethyl)cyclopentyl]-3,4-dimethoxybenzamide;hydrochloride
CID 119602992
N-[2-(aminomethyl)cyclopentyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119601838
N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 119611591
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-iodobenzamide;hydrochloride
CID 119612060
N-[2-(aminomethyl)cyclopentyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119601839
N-[2-(aminomethyl)cyclohexyl]-2-methylbenzamide;hydrochloride
CID 119609179
N-[2-(aminomethyl)cyclopentyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 119604828
N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropanecarbonylamino)benzamide;hydrochloride
CID 119612158
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-iodobenzamide
CID 119612061

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride (CID 122147816) is N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride is Cc1cc(C(=O)NC2CCCCC2CN)ccc1N1CCCS1(=O)=O.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride?
The InChIKey is OEKZAYYQCHRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-13-11-14(7-8-17(13)21-9-4-10-25(21,23)24)18(22)20-16-6-3-2-5-15(16)12-19;/h7-8,11,15-16H,2-6,9-10,12,19H2,1H3,(H,20,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 122147816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).