N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine

C26H28ClN3O2S — CID 146613778

IUPACN-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine
SMILESCN(C)Sc1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(-c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C26H28ClN3O2S/c1-29(2)33-23-16-24(18-3-8-25-19(15-18)11-14-31-25)26(28-17-23)30-12-9-22(10-13-30)32-21-6-4-20(27)5-7-21/h3-8,15-17,22H,9-14H2,1-2H3
InChIKeyLNRKAYXCTWWUAF-UHFFFAOYSA-N
MW482.05 g/mol
LogP5.95
Rot. Bonds6

About N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine

N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine (PubChem CID 146613778) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine
PubChem CID146613778
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC NameN-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine
SMILESCN(C)Sc1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(-c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C26H28ClN3O2S/c1-29(2)33-23-16-24(18-3-8-25-19(15-18)11-14-31-25)26(28-17-23)30-12-9-22(10-13-30)32-21-6-4-20(27)5-7-21/h3-8,15-17,22H,9-14H2,1-2H3
InChIKeyLNRKAYXCTWWUAF-UHFFFAOYSA-N
XLogP5.95
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yloxy)-N,N-dimethylpyridine-3-sulfonamide
CID 146613770
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-N,N-dimethylpyridine-3-sulfonamide
CID 146613771
(3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine
CID 162398602
4-[5-[[3-(3-Chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]morpholine
CID 58020299
5-chloro-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine
CID 68211783
3-Chloro-9,9-diethyl-6-(4-propoxyphenyl)pyrido[2,3-b]indol-9-ium
CID 68627490
5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine
CID 143810453
6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-3-sulfonamide;2,3-dihydro-1-benzofuran-5-amine
CID 153586451
5-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-piperidin-1-ylpyridine
CID 176369874
1-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 16367309
6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 17396104
1-[[6-[4-(2,3-Dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 55431761

Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine?
The IUPAC name of N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine (CID 146613778) is N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine.
What is the SMILES notation for N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine?
The canonical SMILES for N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine is CN(C)Sc1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(-c2ccc3c(c2)CCO3)c1.
What is the InChIKey of N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine?
The InChIKey is LNRKAYXCTWWUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-29(2)33-23-16-24(18-3-8-25-19(15-18)11-14-31-25)26(28-17-23)30-12-9-22(10-13-30)32-21-6-4-20(27)5-7-21/h3-8,15-17,22H,9-14H2,1-2H3.
What are the key properties of N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine?
N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine has a molecular weight of 482.05 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfanyl]-N-methylmethanamine is sourced from PubChem (CID 146613778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).