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

C29H35N5S — CID 11554865

IUPAC(8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2cccs2)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C29H35N5S/c1-32(27-14-4-9-23-10-5-15-30-29(23)27)21-28-31-25-12-2-3-13-26(25)34(28)19-22-8-6-16-33(18-22)20-24-11-7-17-35-24/h2-3,5,7,10-13,15,17,22,27H,4,6,8-9,14,16,18-21H2,1H3/t22-,27-/m0/s1
InChIKeyCMSCMGVPSNOUIM-CUNXSJBXSA-N
MW485.70 g/mol
LogP5.91
Rot. Bonds7

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

(8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 11554865) has the molecular formula C29H35N5S and a molecular weight of 485.70 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-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-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID11554865
Molecular FormulaC29H35N5S
Molecular Weight485.70 g/mol
Exact Mass485.26
IUPAC Name(8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2cccs2)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C29H35N5S/c1-32(27-14-4-9-23-10-5-15-30-29(23)27)21-28-31-25-12-2-3-13-26(25)34(28)19-22-8-6-16-33(18-22)20-24-11-7-17-35-24/h2-3,5,7,10-13,15,17,22,27H,4,6,8-9,14,16,18-21H2,1H3/t22-,27-/m0/s1
InChIKeyCMSCMGVPSNOUIM-CUNXSJBXSA-N
XLogP5.91
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-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-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 11554865) is (8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-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-(thiophen-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-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2cccs2)C1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is CMSCMGVPSNOUIM-CUNXSJBXSA-N. The full InChI is InChI=1S/C29H35N5S/c1-32(27-14-4-9-23-10-5-15-30-29(23)27)21-28-31-25-12-2-3-13-26(25)34(28)19-22-8-6-16-33(18-22)20-24-11-7-17-35-24/h2-3,5,7,10-13,15,17,22,27H,4,6,8-9,14,16,18-21H2,1H3/t22-,27-/m0/s1.
What are the key properties of (8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 485.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 11554865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).