2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane

C22H29N3O2S2 — CID 142375447

IUPAC2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.S.S
InChIInChI=1S/C22H25N3O2.2H2S/c1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18;;/h3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3;2*1H2
InChIKeyDDMQOHFCKFWIOZ-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.47
Rot. Bonds3

About 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane

2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane (PubChem CID 142375447) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane.

Molecular Properties

Compound Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane
PubChem CID142375447
Molecular FormulaC22H29N3O2S2
Molecular Weight431.63 g/mol
Exact Mass431.17
IUPAC Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.S.S
InChIInChI=1S/C22H25N3O2.2H2S/c1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18;;/h3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3;2*1H2
InChIKeyDDMQOHFCKFWIOZ-UHFFFAOYSA-N
XLogP4.47
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1H-pyrrolo[2,3-f]quinolin-1-yl)propan-2-amine
CID 18715555
4-(6-Methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine
CID 54575783
6-(3,4-Dimethoxyphenyl)-3-(pyrrolidin-1-yl)isothiazolo[4,3-b]pyridine
CID 90466048
6-(3,4-dimethoxyphenyl)-N,N-dimethyl-[1,2]thiazolo[4,3-b]pyridin-3-amine
CID 90466192
(2R,6S)-4-[6-(3,4-dimethoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]-2,6-dimethylmorpholine
CID 90466194
6-(3,4-Dimethoxyphenyl)-3-pyridin-4-yl-[1,2]thiazolo[4,3-b]pyridine
CID 90466336
4-[6-(3,4-Dimethoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]morpholine
CID 90467500
6-(3,4-Dimethoxyphenyl)-3-piperidin-1-yl-[1,2]thiazolo[4,3-b]pyridine
CID 90468065
6-(3,4-Dimethoxyphenyl)-3-thiomorpholin-4-yl-[1,2]thiazolo[4,3-b]pyridine
CID 90468066
6-(1,3-benzodioxol-5-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-methylimidazo[4,5-c]pyridin-2-amine
CID 117769596
US11168082, Cpd. No. 99
CID 142474925
Pseudocoptisine
CID 15520811

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane?
The IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane (CID 142375447) is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane.
What is the SMILES notation for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane?
The canonical SMILES for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane is CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.S.S.
What is the InChIKey of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane?
The InChIKey is DDMQOHFCKFWIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.2H2S/c1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18;;/h3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3;2*1H2.
What are the key properties of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane?
2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane has a molecular weight of 431.63 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane is sourced from PubChem (CID 142375447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).