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

C21H18F3N3O2S — CID 157037753

IUPACN-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
SMILESCc1nc2c(s1)c1cc(C(=O)N[C@@H](C)CO)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-11(10-28)25-20(29)13-3-8-17-16(9-13)18-19(26-12(2)30-18)27(17)15-6-4-14(5-7-15)21(22,23)24/h3-9,11,28H,10H2,1-2H3,(H,25,29)/t11-/m0/s1
InChIKeyBYPDGZFKHVJBRQ-NSHDSACASA-N
MW433.46 g/mol
LogP4.68
Rot. Bonds4

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

N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide (PubChem CID 157037753) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
PubChem CID157037753
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
SMILESCc1nc2c(s1)c1cc(C(=O)N[C@@H](C)CO)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-11(10-28)25-20(29)13-3-8-17-16(9-13)18-19(26-12(2)30-18)27(17)15-6-4-14(5-7-15)21(22,23)24/h3-9,11,28H,10H2,1-2H3,(H,25,29)/t11-/m0/s1
InChIKeyBYPDGZFKHVJBRQ-NSHDSACASA-N
XLogP4.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide (CID 157037753) is N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide is Cc1nc2c(s1)c1cc(C(=O)N[C@@H](C)CO)ccc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The InChIKey is BYPDGZFKHVJBRQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-11(10-28)25-20(29)13-3-8-17-16(9-13)18-19(26-12(2)30-18)27(17)15-6-4-14(5-7-15)21(22,23)24/h3-9,11,28H,10H2,1-2H3,(H,25,29)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide is sourced from PubChem (CID 157037753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).