N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine

C26H34N4O4S — CID 25406193

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
SMILESCCN(Cc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H34N4O4S/c1-3-28(17-20-19-33-24-10-6-7-11-25(24)34-20)18-26-27-22-16-21(12-13-23(22)30(26)4-2)35(31,32)29-14-8-5-9-15-29/h6-7,10-13,16,20H,3-5,8-9,14-15,17-19H2,1-2H3/t20-/m0/s1
InChIKeyAVXOTMHNSSNYKT-FQEVSTJZSA-N
MW498.65 g/mol
LogP3.89
Rot. Bonds8

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine (PubChem CID 25406193) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
PubChem CID25406193
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
SMILESCCN(Cc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H34N4O4S/c1-3-28(17-20-19-33-24-10-6-7-11-25(24)34-20)18-26-27-22-16-21(12-13-23(22)30(26)4-2)35(31,32)29-14-8-5-9-15-29/h6-7,10-13,16,20H,3-5,8-9,14-15,17-19H2,1-2H3/t20-/m0/s1
InChIKeyAVXOTMHNSSNYKT-FQEVSTJZSA-N
XLogP3.89
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 24616834
1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168331
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168332
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine
CID 24507597
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40821039
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine (CID 25406193) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine is CCN(Cc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC)C[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine?
The InChIKey is AVXOTMHNSSNYKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-3-28(17-20-19-33-24-10-6-7-11-25(24)34-20)18-26-27-22-16-21(12-13-23(22)30(26)4-2)35(31,32)29-14-8-5-9-15-29/h6-7,10-13,16,20H,3-5,8-9,14-15,17-19H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine has a molecular weight of 498.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 25406193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).