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

C26H31F3N6O3S — CID 22143137

IUPAC2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCNC(=O)NC1CCC(NC(=S)c2ccc(C)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIInChI=1S/C26H31F3N6O3S/c1-14-3-5-15(6-4-14)24(39)35-20-10-8-17(33-25(38)31-2)12-21(20)34-22(36)13-32-23(37)18-11-16(26(27,28)29)7-9-19(18)30/h3-7,9,11,17,20-21H,8,10,12-13,30H2,1-2H3,(H,32,37)(H,34,36)(H,35,39)(H2,31,33,38)
InChIKeyYATXTAOUEJKHFP-UHFFFAOYSA-N
MW564.63 g/mol
LogP2.63
Rot. Bonds7

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

2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143137) has the molecular formula C26H31F3N6O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143137
Molecular FormulaC26H31F3N6O3S
Molecular Weight564.63 g/mol
Exact Mass564.21
IUPAC Name2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCNC(=O)NC1CCC(NC(=S)c2ccc(C)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIInChI=1S/C26H31F3N6O3S/c1-14-3-5-15(6-4-14)24(39)35-20-10-8-17(33-25(38)31-2)12-21(20)34-22(36)13-32-23(37)18-11-16(26(27,28)29)7-9-19(18)30/h3-7,9,11,17,20-21H,8,10,12-13,30H2,1-2H3,(H,32,37)(H,34,36)(H,35,39)(H2,31,33,38)
InChIKeyYATXTAOUEJKHFP-UHFFFAOYSA-N
XLogP2.63
TPSA137.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 52.63
H-Bond Donors ≤ 56
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-[[5-amino-2-[(4-methylbenzenecarbothioyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 87589621
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
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68830547
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425
2-amino-N-[(1S,3S)-3-methylsulfanylcyclopentyl]-5-(trifluoromethyl)benzamide
CID 99815703
2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 68828326
2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 69287342
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
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-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143137) is 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CNC(=O)NC1CCC(NC(=S)c2ccc(C)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1.
What is the InChIKey of 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is YATXTAOUEJKHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3S/c1-14-3-5-15(6-4-14)24(39)35-20-10-8-17(33-25(38)31-2)12-21(20)34-22(36)13-32-23(37)18-11-16(26(27,28)29)7-9-19(18)30/h3-7,9,11,17,20-21H,8,10,12-13,30H2,1-2H3,(H,32,37)(H,34,36)(H,35,39)(H2,31,33,38).
What are the key properties of 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 564.63 g/mol, XLogP of 2.63, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[2-[(4-methylbenzenecarbothioyl)amino]-5-(methylcarbamoylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).