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

C27H28F3N7O3S — CID 88919315

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CNC(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O3S/c1-14(2)31-11-18-8-19(10-20(24(18)40-5)27(28,29)30)34-25(39)17-7-6-15(3)22(9-17)37-13-21(35-36-37)23-12-32-26(41-23)33-16(4)38/h6-10,12-14,31H,11H2,1-5H3,(H,34,39)(H,32,33,38)
InChIKeyCYGQVJJIDNIEBH-UHFFFAOYSA-N
MW587.63 g/mol
LogP5.44
Rot. Bonds9

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 88919315) has the molecular formula C27H28F3N7O3S and a molecular weight of 587.63 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID88919315
Molecular FormulaC27H28F3N7O3S
Molecular Weight587.63 g/mol
Exact Mass587.19
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CNC(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N7O3S/c1-14(2)31-11-18-8-19(10-20(24(18)40-5)27(28,29)30)34-25(39)17-7-6-15(3)22(9-17)37-13-21(35-36-37)23-12-32-26(41-23)33-16(4)38/h6-10,12-14,31H,11H2,1-5H3,(H,34,39)(H,32,33,38)
InChIKeyCYGQVJJIDNIEBH-UHFFFAOYSA-N
XLogP5.44
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 88919315) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CNC(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is CYGQVJJIDNIEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3S/c1-14(2)31-11-18-8-19(10-20(24(18)40-5)27(28,29)30)34-25(39)17-7-6-15(3)22(9-17)37-13-21(35-36-37)23-12-32-26(41-23)33-16(4)38/h6-10,12-14,31H,11H2,1-5H3,(H,34,39)(H,32,33,38).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 587.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 88919315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).