methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile

C18H28N4O3S — CID 158647344

IUPACmethane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESC.C1COCCN1.N#Cc1c2c(c(N3CCOCC3)[nH]c1=S)COCC2
InChIInChI=1S/C13H15N3O2S.C4H9NO.CH4/c14-7-10-9-1-4-18-8-11(9)12(15-13(10)19)16-2-5-17-6-3-16;1-3-6-4-2-5-1;/h1-6,8H2,(H,15,19);5H,1-4H2;1H4
InChIKeyIBDACQWQVOGRES-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.77
Rot. Bonds1

About methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile

methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 158647344) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Namemethane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID158647344
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Namemethane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESC.C1COCCN1.N#Cc1c2c(c(N3CCOCC3)[nH]c1=S)COCC2
InChIInChI=1S/C13H15N3O2S.C4H9NO.CH4/c14-7-10-9-1-4-18-8-11(9)12(15-13(10)19)16-2-5-17-6-3-16;1-3-6-4-2-5-1;/h1-6,8H2,(H,15,19);5H,1-4H2;1H4
InChIKeyIBDACQWQVOGRES-UHFFFAOYSA-N
XLogP1.77
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

3-methyl-6-morpholin-4-yl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 5472765
2-morpholin-4-yl-6-oxo-1H-pyridine-3-carbonitrile
CID 15005318
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
4-(1,4-oxazepan-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 87799217
5-[2-[4-(morpholine-4-carbonyl)anilino]-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carbonitrile
CID 24962285
7-cyclohexyl-1,3-dimorpholin-4-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 3771706
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
7-amino-3,4-dihydro-1H-pyrano[4,3-c]pyridine-8-carbonitrile
CID 82598786
sodium morpholine
CID 21469219
morpholine;ruthenium(3+)
CID 162097690
morpholine;piperazine
CID 22665942
CID 87713044
CID 87713044

Frequently Asked Questions

What is the IUPAC name of methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile (CID 158647344) is methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile is C.C1COCCN1.N#Cc1c2c(c(N3CCOCC3)[nH]c1=S)COCC2.
What is the InChIKey of methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is IBDACQWQVOGRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S.C4H9NO.CH4/c14-7-10-9-1-4-18-8-11(9)12(15-13(10)19)16-2-5-17-6-3-16;1-3-6-4-2-5-1;/h1-6,8H2,(H,15,19);5H,1-4H2;1H4.
What are the key properties of methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 380.51 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;morpholine;8-morpholin-4-yl-6-sulfanylidene-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 158647344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).