N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide

C26H20F3N3O2S — CID 166838154

IUPACN-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc2c(c1)c1csnc1n2-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H20F3N3O2S/c1-15(33)23(16-5-3-2-4-6-16)30-25(34)17-7-12-22-20(13-17)21-14-35-31-24(21)32(22)19-10-8-18(9-11-19)26(27,28)29/h2-15,23,33H,1H3,(H,30,34)/t15-,23-/m0/s1
InChIKeyMJMRUYYBVMGWDF-WNSKOXEYSA-N
MW495.53 g/mol
LogP6.11
Rot. Bonds5

About N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide

N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide (PubChem CID 166838154) has the molecular formula C26H20F3N3O2S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
PubChem CID166838154
Molecular FormulaC26H20F3N3O2S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC NameN-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc2c(c1)c1csnc1n2-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H20F3N3O2S/c1-15(33)23(16-5-3-2-4-6-16)30-25(34)17-7-12-22-20(13-17)21-14-35-31-24(21)32(22)19-10-8-18(9-11-19)26(27,28)29/h2-15,23,33H,1H3,(H,30,34)/t15-,23-/m0/s1
InChIKeyMJMRUYYBVMGWDF-WNSKOXEYSA-N
XLogP6.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
CID 157037449
N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
CID 157037031
N-[(2R)-1-hydroxypropan-2-yl]-1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indole-7-carboxamide
CID 166838337
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-c][1,8]naphthyridine-8-carboxamide
CID 176741324
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
N-[(2S)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
CID 157037753
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]furo[3,4-c]quinoline-8-carboxamide
CID 176741241
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
N,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037390
2-methyl-4-oxo-N-[(1R)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinoline-8-carboxamide
CID 176741221

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide (CID 166838154) is N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide is C[C@H](O)[C@H](NC(=O)c1ccc2c(c1)c1csnc1n2-c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
The InChIKey is MJMRUYYBVMGWDF-WNSKOXEYSA-N. The full InChI is InChI=1S/C26H20F3N3O2S/c1-15(33)23(16-5-3-2-4-6-16)30-25(34)17-7-12-22-20(13-17)21-14-35-31-24(21)32(22)19-10-8-18(9-11-19)26(27,28)29/h2-15,23,33H,1H3,(H,30,34)/t15-,23-/m0/s1.
What are the key properties of N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide?
N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-hydroxy-1-phenylpropyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 166838154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).