8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C20H22N4O3S — CID 1417564

IUPAC8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=S)c2C#N)CO1
InChIInChI=1S/C20H22N4O3S/c1-20(2)10-13-14(11-21)18(28)22-17(15(13)12-27-20)23-5-7-24(8-6-23)19(25)16-4-3-9-26-16/h3-4,9H,5-8,10,12H2,1-2H3,(H,22,28)
InChIKeyWMQDZXISECFVDJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.02
Rot. Bonds2

About 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 1417564) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID1417564
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=S)c2C#N)CO1
InChIInChI=1S/C20H22N4O3S/c1-20(2)10-13-14(11-21)18(28)22-17(15(13)12-27-20)23-5-7-24(8-6-23)19(25)16-4-3-9-26-16/h3-4,9H,5-8,10,12H2,1-2H3,(H,22,28)
InChIKeyWMQDZXISECFVDJ-UHFFFAOYSA-N
XLogP3.02
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 3780172
2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile
CID 10497907
3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
CID 71118653
8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 4555926
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide
CID 3516870
[4-(8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-2,2-dimethylpiperazin-1-yl]-(furan-2-yl)methanone
CID 71119398
3-azaspiro[5.5]undecan-3-yl(furan-2-yl)methanone
CID 62867411
2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
CID 857474
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110807796
N-(2-cyanophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 2100948
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407

Frequently Asked Questions

What is the IUPAC name of 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 1417564) is 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(c(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=S)c2C#N)CO1.
What is the InChIKey of 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is WMQDZXISECFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2)10-13-14(11-21)18(28)22-17(15(13)12-27-20)23-5-7-24(8-6-23)19(25)16-4-3-9-26-16/h3-4,9H,5-8,10,12H2,1-2H3,(H,22,28).
What are the key properties of 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 398.49 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-6-sulfanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 1417564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).