ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone

C24H35N3OS — CID 143389522

IUPACethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone
SMILESCC.CN1CCCCC1.O=C(c1ccc(Sc2cccnc2)cc1)N1CCCC1
InChIInChI=1S/C16H16N2OS.C6H13N.C2H6/c19-16(18-10-1-2-11-18)13-5-7-14(8-6-13)20-15-4-3-9-17-12-15;1-7-5-3-2-4-6-7;1-2/h3-9,12H,1-2,10-11H2;2-6H2,1H3;1-2H3
InChIKeyGYYDANRAUIRIMS-UHFFFAOYSA-N
MW413.63 g/mol
LogP5.60
Rot. Bonds3

About ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone

ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 143389522) has the molecular formula C24H35N3OS and a molecular weight of 413.63 g/mol. Its IUPAC name is ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID143389522
Molecular FormulaC24H35N3OS
Molecular Weight413.63 g/mol
Exact Mass413.25
IUPAC Nameethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone
SMILESCC.CN1CCCCC1.O=C(c1ccc(Sc2cccnc2)cc1)N1CCCC1
InChIInChI=1S/C16H16N2OS.C6H13N.C2H6/c19-16(18-10-1-2-11-18)13-5-7-14(8-6-13)20-15-4-3-9-17-12-15;1-7-5-3-2-4-6-7;1-2/h3-9,12H,1-2,10-11H2;2-6H2,1H3;1-2H3
InChIKeyGYYDANRAUIRIMS-UHFFFAOYSA-N
XLogP5.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyridin-3-ylsulfanylbenzoic acid
CID 67179275
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 94646302
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
N-propan-2-yl-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzamide
CID 136519238
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
N-pyridin-3-yl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119055344
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808477

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone (CID 143389522) is ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone is CC.CN1CCCCC1.O=C(c1ccc(Sc2cccnc2)cc1)N1CCCC1.
What is the InChIKey of ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is GYYDANRAUIRIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS.C6H13N.C2H6/c19-16(18-10-1-2-11-18)13-5-7-14(8-6-13)20-15-4-3-9-17-12-15;1-7-5-3-2-4-6-7;1-2/h3-9,12H,1-2,10-11H2;2-6H2,1H3;1-2H3.
What are the key properties of ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone?
ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 413.63 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylpiperidine;(4-pyridin-3-ylsulfanylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143389522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).