N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine

C42H49N5O3S3 — CID 143867878

IUPACN-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine
SMILESCS(=O)(=O)c1cccc(CN(c2ccc3sccc3c2)C2CCNCC2)c1.CS(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIInChI=1S/C21H25N3OS.C21H24N2O2S2/c1-26(25)20-4-2-3-16(13-20)15-24(18-8-10-22-11-9-18)19-5-6-21-17(14-19)7-12-23-21;1-27(24,25)20-4-2-3-16(13-20)15-23(18-7-10-22-11-8-18)19-5-6-21-17(14-19)9-12-26-21/h2-7,12-14,18,22-23H,8-11,15H2,1H3;2-6,9,12-14,18,22H,7-8,10-11,15H2,1H3
InChIKeyRRPKDKGOGQVFAE-UHFFFAOYSA-N
MW768.09 g/mol
LogP7.73
Rot. Bonds10

About N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine

N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine (PubChem CID 143867878) has the molecular formula C42H49N5O3S3 and a molecular weight of 768.09 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine
PubChem CID143867878
Molecular FormulaC42H49N5O3S3
Molecular Weight768.09 g/mol
Exact Mass767.30
IUPAC NameN-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine
SMILESCS(=O)(=O)c1cccc(CN(c2ccc3sccc3c2)C2CCNCC2)c1.CS(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIInChI=1S/C21H25N3OS.C21H24N2O2S2/c1-26(25)20-4-2-3-16(13-20)15-24(18-8-10-22-11-9-18)19-5-6-21-17(14-19)7-12-23-21;1-27(24,25)20-4-2-3-16(13-20)15-23(18-7-10-22-11-8-18)19-5-6-21-17(14-19)9-12-26-21/h2-7,12-14,18,22-23H,8-11,15H2,1H3;2-6,9,12-14,18,22H,7-8,10-11,15H2,1H3
InChIKeyRRPKDKGOGQVFAE-UHFFFAOYSA-N
XLogP7.73
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.09
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine with MolForge

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Related Compounds

15-benzyl-5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258767
9-Methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258834
2-Methyl-8-(pyridin-3-ylsulfonyl)-2,3,4,5-tetrahydro-1Hpyrido[4,3-b]indole hydrochloride
CID 45113404
3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
CID 123232965
3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
CID 123951873
US11247985, Table 3.144
CID 140939139
Bis(3-dimethylaminomethyl-5-indolyl) sulfone
CID 12575718
N-[(R)-1H-indol-3-yl(thiophen-2-yl)methyl]naphthalene-1-sulfonamide
CID 135025057
N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 10296074
N-(1-(2-(dimethylamino)ethyl)-1H-indol-5-yl)benzo[b]thiophene-3-sulfonamide
CID 11625467
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CID 16123914

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine?
The IUPAC name of N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine (CID 143867878) is N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine?
The canonical SMILES for N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine is CS(=O)(=O)c1cccc(CN(c2ccc3sccc3c2)C2CCNCC2)c1.CS(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine?
The InChIKey is RRPKDKGOGQVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.C21H24N2O2S2/c1-26(25)20-4-2-3-16(13-20)15-24(18-8-10-22-11-9-18)19-5-6-21-17(14-19)7-12-23-21;1-27(24,25)20-4-2-3-16(13-20)15-23(18-7-10-22-11-8-18)19-5-6-21-17(14-19)9-12-26-21/h2-7,12-14,18,22-23H,8-11,15H2,1H3;2-6,9,12-14,18,22H,7-8,10-11,15H2,1H3.
What are the key properties of N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine?
N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine has a molecular weight of 768.09 g/mol, XLogP of 7.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-methylsulfinylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine is sourced from PubChem (CID 143867878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).