ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine

C31H41N3O2S — CID 144711647

IUPACethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine
SMILESCC.NC=O.c1ccc(C2CCCN(Cc3ccc(-c4ccc(SN5CCOCC5)cc4)cc3)C2)cc1
InChIInChI=1S/C28H32N2OS.C2H6.CH3NO/c1-2-5-24(6-3-1)27-7-4-16-29(22-27)21-23-8-10-25(11-9-23)26-12-14-28(15-13-26)32-30-17-19-31-20-18-30;1-2;2-1-3/h1-3,5-6,8-15,27H,4,7,16-22H2;1-2H3;1H,(H2,2,3)
InChIKeyQLESQURIJMKLMR-UHFFFAOYSA-N
MW519.76 g/mol
LogP6.20
Rot. Bonds6

About ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine

ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine (PubChem CID 144711647) has the molecular formula C31H41N3O2S and a molecular weight of 519.76 g/mol. Its IUPAC name is ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine.

Molecular Properties

Compound Nameethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine
PubChem CID144711647
Molecular FormulaC31H41N3O2S
Molecular Weight519.76 g/mol
Exact Mass519.29
IUPAC Nameethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine
SMILESCC.NC=O.c1ccc(C2CCCN(Cc3ccc(-c4ccc(SN5CCOCC5)cc4)cc3)C2)cc1
InChIInChI=1S/C28H32N2OS.C2H6.CH3NO/c1-2-5-24(6-3-1)27-7-4-16-29(22-27)21-23-8-10-25(11-9-23)26-12-14-28(15-13-26)32-30-17-19-31-20-18-30;1-2;2-1-3/h1-3,5-6,8-15,27H,4,7,16-22H2;1-2H3;1H,(H2,2,3)
InChIKeyQLESQURIJMKLMR-UHFFFAOYSA-N
XLogP6.20
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-methyl-N-[4-morpholin-4-yl-4-(4-propan-2-ylphenyl)but-2-ynyl]benzenesulfonamide
CID 132491829
N-cycloheptyl-4-[4-(2-morpholin-4-ylethyl)phenyl]benzenesulfinamide;N-[(1R)-1-(4-fluorophenyl)ethyl]formamide
CID 144195472
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
CID 144711499
1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide
CID 144711513
Ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 144711535
4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide
CID 144711538
ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
CID 144711642
ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
CID 144711717
4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide
CID 144711721
formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711747
formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine
CID 144711762
4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide
CID 144711764

Frequently Asked Questions

What is the IUPAC name of ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The IUPAC name of ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine (CID 144711647) is ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine.
What is the SMILES notation for ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The canonical SMILES for ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine is CC.NC=O.c1ccc(C2CCCN(Cc3ccc(-c4ccc(SN5CCOCC5)cc4)cc3)C2)cc1.
What is the InChIKey of ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The InChIKey is QLESQURIJMKLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS.C2H6.CH3NO/c1-2-5-24(6-3-1)27-7-4-16-29(22-27)21-23-8-10-25(11-9-23)26-12-14-28(15-13-26)32-30-17-19-31-20-18-30;1-2;2-1-3/h1-3,5-6,8-15,27H,4,7,16-22H2;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine has a molecular weight of 519.76 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine is sourced from PubChem (CID 144711647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).