N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide

C26H28N4O2S — CID 150289153

IUPACN-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESC[C@@H]1CC(NC(=O)c2cc(Cc3ccc(-c4nccs4)cc3)c3ccn(C)c3n2)C[C@H](C)O1
InChIInChI=1S/C26H28N4O2S/c1-16-12-21(13-17(2)32-16)28-25(31)23-15-20(22-8-10-30(3)24(22)29-23)14-18-4-6-19(7-5-18)26-27-9-11-33-26/h4-11,15-17,21H,12-14H2,1-3H3,(H,28,31)/t16-,17+,21?
InChIKeyGHFGIZKSPNZXJD-QRTHJKPMSA-N
MW460.60 g/mol
LogP4.97
Rot. Bonds5

About N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide

N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 150289153) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID150289153
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESC[C@@H]1CC(NC(=O)c2cc(Cc3ccc(-c4nccs4)cc3)c3ccn(C)c3n2)C[C@H](C)O1
InChIInChI=1S/C26H28N4O2S/c1-16-12-21(13-17(2)32-16)28-25(31)23-15-20(22-8-10-30(3)24(22)29-23)14-18-4-6-19(7-5-18)26-27-9-11-33-26/h4-11,15-17,21H,12-14H2,1-3H3,(H,28,31)/t16-,17+,21?
InChIKeyGHFGIZKSPNZXJD-QRTHJKPMSA-N
XLogP4.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethyloxan-4-yl)-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150105810
N-cyclohexyl-1-methyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 142297464
1-methyl-N-[(3R)-oxolan-3-yl]-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 151334705
1-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150375428
N-cyclohexyl-1-methyl-4-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 134312545
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 134312498
1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 151036316
4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 134399749
N-(2,2-dimethyloxan-4-yl)-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150713794
4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 134306736
formic acid;N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-1H-indazole-3-carboxamide
CID 11611337
N-methyl-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine
CID 18525747

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 150289153) is N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide is C[C@@H]1CC(NC(=O)c2cc(Cc3ccc(-c4nccs4)cc3)c3ccn(C)c3n2)C[C@H](C)O1.
What is the InChIKey of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is GHFGIZKSPNZXJD-QRTHJKPMSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16-12-21(13-17(2)32-16)28-25(31)23-15-20(22-8-10-30(3)24(22)29-23)14-18-4-6-19(7-5-18)26-27-9-11-33-26/h4-11,15-17,21H,12-14H2,1-3H3,(H,28,31)/t16-,17+,21?.
What are the key properties of N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 150289153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).