(8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C28H34N6S — CID 11533201

IUPAC(8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2nccs2)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C28H34N6S/c1-32(25-12-4-8-22-9-5-13-30-28(22)25)19-26-31-23-10-2-3-11-24(23)34(26)18-21-7-6-15-33(17-21)20-27-29-14-16-35-27/h2-3,5,9-11,13-14,16,21,25H,4,6-8,12,15,17-20H2,1H3/t21-,25-/m0/s1
InChIKeyJRXTWPLHXHGEEV-OFVILXPXSA-N
MW486.69 g/mol
LogP5.31
Rot. Bonds7

About (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 11533201) has the molecular formula C28H34N6S and a molecular weight of 486.69 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID11533201
Molecular FormulaC28H34N6S
Molecular Weight486.69 g/mol
Exact Mass486.26
IUPAC Name(8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2nccs2)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C28H34N6S/c1-32(25-12-4-8-22-9-5-13-30-28(22)25)19-26-31-23-10-2-3-11-24(23)34(26)18-21-7-6-15-33(17-21)20-27-29-14-16-35-27/h2-3,5,9-11,13-14,16,21,25H,4,6-8,12,15,17-20H2,1H3/t21-,25-/m0/s1
InChIKeyJRXTWPLHXHGEEV-OFVILXPXSA-N
XLogP5.31
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 11533201) is (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2nccs2)C1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is JRXTWPLHXHGEEV-OFVILXPXSA-N. The full InChI is InChI=1S/C28H34N6S/c1-32(25-12-4-8-22-9-5-13-30-28(22)25)19-26-31-23-10-2-3-11-24(23)34(26)18-21-7-6-15-33(17-21)20-27-29-14-16-35-27/h2-3,5,9-11,13-14,16,21,25H,4,6-8,12,15,17-20H2,1H3/t21-,25-/m0/s1.
What are the key properties of (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 486.69 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 11533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).