3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone

C22H26N4OS — CID 164876367

IUPAC3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
SMILESCc1cc(-c2[nH]c3cc(C(=O)N4CC5CC(C4)N5)sc3c2C(C)C)cc(C)n1
InChIInChI=1S/C22H26N4OS/c1-11(2)19-20(14-5-12(3)23-13(4)6-14)25-17-8-18(28-21(17)19)22(27)26-9-15-7-16(10-26)24-15/h5-6,8,11,15-16,24-25H,7,9-10H2,1-4H3
InChIKeyIOLVEVQUNZMXRS-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.22
Rot. Bonds3

About 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone

3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone (PubChem CID 164876367) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
PubChem CID164876367
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
SMILESCc1cc(-c2[nH]c3cc(C(=O)N4CC5CC(C4)N5)sc3c2C(C)C)cc(C)n1
InChIInChI=1S/C22H26N4OS/c1-11(2)19-20(14-5-12(3)23-13(4)6-14)25-17-8-18(28-21(17)19)22(27)26-9-15-7-16(10-26)24-15/h5-6,8,11,15-16,24-25H,7,9-10H2,1-4H3
InChIKeyIOLVEVQUNZMXRS-UHFFFAOYSA-N
XLogP4.22
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone with MolForge

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Related Compounds

[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 174346809
1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 164876532
[(4R)-3-amino-4-methoxypiperidin-1-yl]-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 174346715
N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide
CID 164876645
(4-hydroxypiperidin-1-yl)-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 164876603
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 164876637
(3,3-dimethylpiperazin-1-yl)-[5-(8-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 174347580
3-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperazin-1-yl-1,2,4-oxadiazole
CID 164876303
[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-piperazin-1-ylmethanone
CID 150088835
2-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 164876597
[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 164876415
N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-N-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole-2-carboxamide
CID 171742439

Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone (CID 164876367) is 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone is Cc1cc(-c2[nH]c3cc(C(=O)N4CC5CC(C4)N5)sc3c2C(C)C)cc(C)n1.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
The InChIKey is IOLVEVQUNZMXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-11(2)19-20(14-5-12(3)23-13(4)6-14)25-17-8-18(28-21(17)19)22(27)26-9-15-7-16(10-26)24-15/h5-6,8,11,15-16,24-25H,7,9-10H2,1-4H3.
What are the key properties of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone is sourced from PubChem (CID 164876367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).