1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone

C22H28N4OS — CID 164876532

IUPAC1,4-diazepan-1-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)N4CCCNCC4)sc3c2C(C)C)cc(C)n1
InChIInChI=1S/C22H28N4OS/c1-13(2)19-20(16-10-14(3)24-15(4)11-16)25-17-12-18(28-21(17)19)22(27)26-8-5-6-23-7-9-26/h10-13,23,25H,5-9H2,1-4H3
InChIKeyPVLSRRLUILRRSC-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.47
Rot. Bonds3

About 1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone

1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone (PubChem CID 164876532) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
PubChem CID164876532
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name1,4-diazepan-1-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)N4CCCNCC4)sc3c2C(C)C)cc(C)n1
InChIInChI=1S/C22H28N4OS/c1-13(2)19-20(16-10-14(3)24-15(4)11-16)25-17-12-18(28-21(17)19)22(27)26-8-5-6-23-7-9-26/h10-13,23,25H,5-9H2,1-4H3
InChIKeyPVLSRRLUILRRSC-UHFFFAOYSA-N
XLogP4.47
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,4-diazepan-1-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
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
[(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
[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-piperazin-1-ylmethanone
CID 150088835
(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
1,4-diazepan-1-yl-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 119416965
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
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
(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
[2-[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]cyclopropyl]-piperazin-1-ylmethanone
CID 171742458
[(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
[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-piperazin-1-ylmethanone
CID 166052727

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
The IUPAC name of 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) is 1,4-diazepan-1-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 1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-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)N4CCCNCC4)sc3c2C(C)C)cc(C)n1.
What is the InChIKey of 1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
The InChIKey is PVLSRRLUILRRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-13(2)19-20(16-10-14(3)24-15(4)11-16)25-17-12-18(28-21(17)19)22(27)26-8-5-6-23-7-9-26/h10-13,23,25H,5-9H2,1-4H3.
What are the key properties of 1,4-diazepan-1-yl-[5-(2,6-dimethyl-4-pyridinyl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone?
1,4-diazepan-1-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 396.56 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-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 164876532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).