N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride

C22H28ClN3O2S — CID 119602483

IUPACN-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NC2CCCC2CN)cc1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-15-9-11-17(12-10-15)24-21(26)14-28-20-8-3-2-6-18(20)22(27)25-19-7-4-5-16(19)13-23;/h2-3,6,8-12,16,19H,4-5,7,13-14,23H2,1H3,(H,24,26)(H,25,27);1H
InChIKeyYNIJOZDRQBASOS-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.00
Rot. Bonds7

About N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride

N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride (PubChem CID 119602483) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
PubChem CID119602483
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NC2CCCC2CN)cc1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-15-9-11-17(12-10-15)24-21(26)14-28-20-8-3-2-6-18(20)22(27)25-19-7-4-5-16(19)13-23;/h2-3,6,8-12,16,19H,4-5,7,13-14,23H2,1H3,(H,24,26)(H,25,27);1H
InChIKeyYNIJOZDRQBASOS-UHFFFAOYSA-N
XLogP4.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-(2-amino-2-oxoethyl)sulfanylbenzamide
CID 119600661
N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 119603715
N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119602474
N-[2-(aminomethyl)cyclohexyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119609155
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119600745
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
N-[2-(aminomethyl)cyclopentyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 119602591
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119600746
N-[2-(aminomethyl)cyclohexyl]-2-methylbenzamide;hydrochloride
CID 119609179
2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119374480
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride (CID 119602483) is N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride is Cc1ccc(NC(=O)CSc2ccccc2C(=O)NC2CCCC2CN)cc1.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The InChIKey is YNIJOZDRQBASOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.ClH/c1-15-9-11-17(12-10-15)24-21(26)14-28-20-8-3-2-6-18(20)22(27)25-19-7-4-5-16(19)13-23;/h2-3,6,8-12,16,19H,4-5,7,13-14,23H2,1H3,(H,24,26)(H,25,27);1H.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride has a molecular weight of 434.01 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 119602483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).