[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone

C28H36N6O2S — CID 166052730

IUPAC[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone
SMILESCc1c(-c2[nH]c3sc(C4CCN(C(=O)[C@H]5COCCN5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-15(2)22-23-18(5)25(19-6-9-33(10-7-19)28(35)21-13-36-11-8-29-21)37-27(23)32-24(22)20-12-34-26(30-14-31-34)17(4)16(20)3/h12,14-15,19,21,29,32H,6-11,13H2,1-5H3/t21-/m1/s1
InChIKeyHHXONUNRYFPEJQ-OAQYLSRUSA-N
MW520.70 g/mol
LogP4.68
Rot. Bonds4

About [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone

[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone (PubChem CID 166052730) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone
PubChem CID166052730
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC Name[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone
SMILESCc1c(-c2[nH]c3sc(C4CCN(C(=O)[C@H]5COCCN5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-15(2)22-23-18(5)25(19-6-9-33(10-7-19)28(35)21-13-36-11-8-29-21)37-27(23)32-24(22)20-12-34-26(30-14-31-34)17(4)16(20)3/h12,14-15,19,21,29,32H,6-11,13H2,1-5H3/t21-/m1/s1
InChIKeyHHXONUNRYFPEJQ-OAQYLSRUSA-N
XLogP4.68
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The IUPAC name of [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone (CID 166052730) is [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone.
What is the SMILES notation for [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The canonical SMILES for [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone is Cc1c(-c2[nH]c3sc(C4CCN(C(=O)[C@H]5COCCN5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The InChIKey is HHXONUNRYFPEJQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-15(2)22-23-18(5)25(19-6-9-33(10-7-19)28(35)21-13-36-11-8-29-21)37-27(23)32-24(22)20-12-34-26(30-14-31-34)17(4)16(20)3/h12,14-15,19,21,29,32H,6-11,13H2,1-5H3/t21-/m1/s1.
What are the key properties of [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone?
[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone has a molecular weight of 520.70 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone is sourced from PubChem (CID 166052730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).