2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide

C21H15F6N3O2S — CID 166838348

IUPAC2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
SMILESCc1nc2c(s1)c1cc(C(=O)NC[C@H](O)C(F)(F)F)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3O2S/c1-10-29-18-17(33-10)14-8-11(19(32)28-9-16(31)21(25,26)27)2-7-15(14)30(18)13-5-3-12(4-6-13)20(22,23)24/h2-8,16,31H,9H2,1H3,(H,28,32)/t16-/m0/s1
InChIKeyGBBLALHKQWDDMW-INIZCTEOSA-N
MW487.43 g/mol
LogP5.22
Rot. Bonds4

About 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide

2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide (PubChem CID 166838348) has the molecular formula C21H15F6N3O2S and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
PubChem CID166838348
Molecular FormulaC21H15F6N3O2S
Molecular Weight487.43 g/mol
Exact Mass487.08
IUPAC Name2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
SMILESCc1nc2c(s1)c1cc(C(=O)NC[C@H](O)C(F)(F)F)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3O2S/c1-10-29-18-17(33-10)14-8-11(19(32)28-9-16(31)21(25,26)27)2-7-15(14)30(18)13-5-3-12(4-6-13)20(22,23)24/h2-8,16,31H,9H2,1H3,(H,28,32)/t16-/m0/s1
InChIKeyGBBLALHKQWDDMW-INIZCTEOSA-N
XLogP5.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The IUPAC name of 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide (CID 166838348) is 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide.
What is the SMILES notation for 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The canonical SMILES for 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide is Cc1nc2c(s1)c1cc(C(=O)NC[C@H](O)C(F)(F)F)ccc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The InChIKey is GBBLALHKQWDDMW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H15F6N3O2S/c1-10-29-18-17(33-10)14-8-11(19(32)28-9-16(31)21(25,26)27)2-7-15(14)30(18)13-5-3-12(4-6-13)20(22,23)24/h2-8,16,31H,9H2,1H3,(H,28,32)/t16-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide is sourced from PubChem (CID 166838348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).