2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C24H28F3N5O3S — CID 22143225

IUPAC2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(=O)NC2CCC(N)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N5O3S/c1-36-16-6-2-13(3-7-16)22(34)32-19-9-5-15(28)11-20(19)31-21(33)12-30-23(35)17-10-14(24(25,26)27)4-8-18(17)29/h2-4,6-8,10,15,19-20H,5,9,11-12,28-29H2,1H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyOTEQCWOASLYGDD-UHFFFAOYSA-N
MW523.58 g/mol
LogP2.53
Rot. Bonds7

About 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143225) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143225
Molecular FormulaC24H28F3N5O3S
Molecular Weight523.58 g/mol
Exact Mass523.19
IUPAC Name2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(C(=O)NC2CCC(N)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N5O3S/c1-36-16-6-2-13(3-7-16)22(34)32-19-9-5-15(28)11-20(19)31-21(33)12-30-23(35)17-10-14(24(25,26)27)4-8-18(17)29/h2-4,6-8,10,15,19-20H,5,9,11-12,28-29H2,1H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyOTEQCWOASLYGDD-UHFFFAOYSA-N
XLogP2.53
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143334
2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 24801689
Bms ccr2 22
CID 24801690
2-amino-N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175425
2-amino-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10239671
2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143112
(+/-)-2-amino-N-(2-(4-(4-(methylthio)benzamido)piperidin-3-ylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 22143196
(+/-)-N-(2-(4-(4-(methylthio)benzylamino)piperidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 22143200
2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143255
N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22143258
(+/-)-2-amino-N-(2-(4-(4-(methylthio)benzylamino)piperidin-3-ylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 22143293
2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143294

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143225) is 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(C(=O)NC2CCC(N)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OTEQCWOASLYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-36-16-6-2-13(3-7-16)22(34)32-19-9-5-15(28)11-20(19)31-21(33)12-30-23(35)17-10-14(24(25,26)27)4-8-18(17)29/h2-4,6-8,10,15,19-20H,5,9,11-12,28-29H2,1H3,(H,30,35)(H,31,33)(H,32,34).
What are the key properties of 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 523.58 g/mol, XLogP of 2.53, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[5-amino-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).