3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H32F3N7O3S — CID 89209893

IUPAC3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CNC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2cnc(NC(C)=O)s2)c1
InChIInChI=1S/C27H32F3N7O3S/c1-14(2)33-11-18-8-19(27(28,29)30)10-21(24(18)40-5)36-25(39)17-7-6-15(3)22(9-17)37(32)13-20(31)23-12-34-26(41-23)35-16(4)38/h6-10,12-14,33H,11,31-32H2,1-5H3,(H,36,39)(H,34,35,38)/b20-13-
InChIKeyHJPYLXTVQTXTLJ-MOSHPQCFSA-N
MW591.66 g/mol
LogP4.83
Rot. Bonds10

About 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 89209893) has the molecular formula C27H32F3N7O3S and a molecular weight of 591.66 g/mol. Its IUPAC name is 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID89209893
Molecular FormulaC27H32F3N7O3S
Molecular Weight591.66 g/mol
Exact Mass591.22
IUPAC Name3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CNC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2cnc(NC(C)=O)s2)c1
InChIInChI=1S/C27H32F3N7O3S/c1-14(2)33-11-18-8-19(27(28,29)30)10-21(24(18)40-5)36-25(39)17-7-6-15(3)22(9-17)37(32)13-20(31)23-12-34-26(41-23)35-16(4)38/h6-10,12-14,33H,11,31-32H2,1-5H3,(H,36,39)(H,34,35,38)/b20-13-
InChIKeyHJPYLXTVQTXTLJ-MOSHPQCFSA-N
XLogP4.83
TPSA147.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71035058
[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
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3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
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3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide
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3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 162544486
3-[amino-[(Z)-2-amino-2-(1,3-thiazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110619
3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110866
3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 158475160
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide
CID 154470966
1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone
CID 162544613
3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 154471089

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 89209893) is 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CNC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2cnc(NC(C)=O)s2)c1.
What is the InChIKey of 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is HJPYLXTVQTXTLJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H32F3N7O3S/c1-14(2)33-11-18-8-19(27(28,29)30)10-21(24(18)40-5)36-25(39)17-7-6-15(3)22(9-17)37(32)13-20(31)23-12-34-26(41-23)35-16(4)38/h6-10,12-14,33H,11,31-32H2,1-5H3,(H,36,39)(H,34,35,38)/b20-13-.
What are the key properties of 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 591.66 g/mol, XLogP of 4.83, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 89209893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).