N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride

C20H32ClN3O2S — CID 119589366

IUPACN-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC(CN)C1CCCCC1.Cl
InChIInChI=1S/C20H31N3O2S.ClH/c1-14(2)22-19(24)13-26-18-11-7-6-10-16(18)20(25)23-17(12-21)15-8-4-3-5-9-15;/h6-7,10-11,14-15,17H,3-5,8-9,12-13,21H2,1-2H3,(H,22,24)(H,23,25);1H
InChIKeyBEDAYYZNHIXBLN-UHFFFAOYSA-N
MW414.02 g/mol
LogP3.36
Rot. Bonds8

About N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride

N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride (PubChem CID 119589366) has the molecular formula C20H32ClN3O2S and a molecular weight of 414.02 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
PubChem CID119589366
Molecular FormulaC20H32ClN3O2S
Molecular Weight414.02 g/mol
Exact Mass413.19
IUPAC NameN-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC(CN)C1CCCCC1.Cl
InChIInChI=1S/C20H31N3O2S.ClH/c1-14(2)22-19(24)13-26-18-11-7-6-10-16(18)20(25)23-17(12-21)15-8-4-3-5-9-15;/h6-7,10-11,14-15,17H,3-5,8-9,12-13,21H2,1-2H3,(H,22,24)(H,23,25);1H
InChIKeyBEDAYYZNHIXBLN-UHFFFAOYSA-N
XLogP3.36
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.02
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-2-(2-amino-2-oxoethyl)sulfanylbenzamide;hydrochloride
CID 119589063
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-(2-amino-1-cyclohexylethyl)-2-methylbenzamide;hydrochloride
CID 119588952
N-(2-amino-1-cyclopropylethyl)-2-methylsulfanylbenzamide;hydrochloride
CID 119614072
N-(2-amino-1-cyclohexylethyl)-2-chlorobenzamide
CID 81487183
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450087
N-(2-amino-1-cyclohexylethyl)-2-iodobenzamide
CID 81487660
N-(2-amino-1-cyclohexylethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119591141
N-(2-amino-1-cyclohexylethyl)-2-propan-2-ylsulfonylbenzamide
CID 119591550
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119614931
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride (CID 119589366) is N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride is CC(C)NC(=O)CSc1ccccc1C(=O)NC(CN)C1CCCCC1.Cl.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
The InChIKey is BEDAYYZNHIXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S.ClH/c1-14(2)22-19(24)13-26-18-11-7-6-10-16(18)20(25)23-17(12-21)15-8-4-3-5-9-15;/h6-7,10-11,14-15,17H,3-5,8-9,12-13,21H2,1-2H3,(H,22,24)(H,23,25);1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride?
N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride has a molecular weight of 414.02 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 119589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).