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

C24H28F3N5O2S — CID 87589621

IUPAC2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=S)NC2CCC(N)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N5O2S/c1-13-2-4-14(5-3-13)23(35)32-19-9-7-16(28)11-20(19)31-21(33)12-30-22(34)17-10-15(24(25,26)27)6-8-18(17)29/h2-6,8,10,16,19-20H,7,9,11-12,28-29H2,1H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyKQEVJJULGVHJOG-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.66
Rot. Bonds6

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

2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 87589621) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID87589621
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC Name2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=S)NC2CCC(N)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H28F3N5O2S/c1-13-2-4-14(5-3-13)23(35)32-19-9-7-16(28)11-20(19)31-21(33)12-30-22(34)17-10-15(24(25,26)27)6-8-18(17)29/h2-6,8,10,16,19-20H,7,9,11-12,28-29H2,1H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyKQEVJJULGVHJOG-UHFFFAOYSA-N
XLogP2.66
TPSA122.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143137
2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 44570713
2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301
2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 69287342
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425
2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 68828326
2-amino-N-(2-ethylbutyl)-5-(trifluoromethyl)benzamide
CID 115738184
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 68826619
2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 69195960
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 87589621) is 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is Cc1ccc(C(=S)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-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KQEVJJULGVHJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-13-2-4-14(5-3-13)23(35)32-19-9-7-16(28)11-20(19)31-21(33)12-30-22(34)17-10-15(24(25,26)27)6-8-18(17)29/h2-6,8,10,16,19-20H,7,9,11-12,28-29H2,1H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 507.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87589621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).