3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile

C25H22N6O3S2 — CID 23915458

IUPAC3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(N)c2c1-c1cccs1
InChIInChI=1S/C25H22N6O3S2/c26-11-15-19(18-2-1-9-35-18)20-21(27)22(36-24(20)29-23(15)28)25(32)31-7-5-30(6-8-31)12-14-3-4-16-17(10-14)34-13-33-16/h1-4,9-10H,5-8,12-13,27H2,(H2,28,29)
InChIKeyQEEJKVKPRIZIBS-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.75
Rot. Bonds4

About 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23915458) has the molecular formula C25H22N6O3S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23915458
Molecular FormulaC25H22N6O3S2
Molecular Weight518.62 g/mol
Exact Mass518.12
IUPAC Name3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(N)c2c1-c1cccs1
InChIInChI=1S/C25H22N6O3S2/c26-11-15-19(18-2-1-9-35-18)20-21(27)22(36-24(20)29-23(15)28)25(32)31-7-5-30(6-8-31)12-14-3-4-16-17(10-14)34-13-33-16/h1-4,9-10H,5-8,12-13,27H2,(H2,28,29)
InChIKeyQEEJKVKPRIZIBS-UHFFFAOYSA-N
XLogP3.75
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[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
2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile
CID 2216883
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
[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]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344641
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone
CID 53049671
3-amino-5-cyano-6-(methylamino)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 11290410
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
CID 53336001
[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
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 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) is 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(N)c2c1-c1cccs1.
What is the InChIKey of 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QEEJKVKPRIZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S2/c26-11-15-19(18-2-1-9-35-18)20-21(27)22(36-24(20)29-23(15)28)25(32)31-7-5-30(6-8-31)12-14-3-4-16-17(10-14)34-13-33-16/h1-4,9-10H,5-8,12-13,27H2,(H2,28,29).
What are the key properties of 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 518.62 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23915458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).