[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone

C26H26N4O3S — CID 22512641

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2n1
InChIInChI=1S/C26H26N4O3S/c1-17-13-18(2)27-25-22(17)23(29-7-3-4-8-29)24(34-25)26(31)30-11-9-28(10-12-30)15-19-5-6-20-21(14-19)33-16-32-20/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyOQEIQPPEOIPEGI-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.39
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone (PubChem CID 22512641) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
PubChem CID22512641
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2n1
InChIInChI=1S/C26H26N4O3S/c1-17-13-18(2)27-25-22(17)23(29-7-3-4-8-29)24(34-25)26(31)30-11-9-28(10-12-30)15-19-5-6-20-21(14-19)33-16-32-20/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyOQEIQPPEOIPEGI-UHFFFAOYSA-N
XLogP4.39
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22512653
(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-morpholin-4-ylmethanone
CID 17395345
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 22512644
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 39080556
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344641
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 24789937
3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23915458
[4-(thiophen-3-ylmethyl)piperazin-1-yl]-(3,4,6-trimethylthieno[2,3-b]pyridin-2-yl)methanone
CID 24643480
N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 37165642
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone (CID 22512641) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone is Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone?
The InChIKey is OQEIQPPEOIPEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-13-18(2)27-25-22(17)23(29-7-3-4-8-29)24(34-25)26(31)30-11-9-28(10-12-30)15-19-5-6-20-21(14-19)33-16-32-20/h3-8,13-14H,9-12,15-16H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone has a molecular weight of 474.59 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone is sourced from PubChem (CID 22512641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).