2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde

C36H48N6O3S — CID 143628108

IUPAC2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde
SMILESC=C(c1cc2nc(C3C(=O)NC=CC3NCC(O)CCc3c(C)cc(C)cc3CSC)[nH]c2cc1C=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C36H48N6O3S/c1-22-15-23(2)29(26(16-22)21-46-6)8-7-28(44)19-38-31-9-12-37-36(45)34(31)35-39-32-17-25(20-43)30(18-33(32)40-35)24(3)42(5)27-10-13-41(4)14-11-27/h9,12,15-18,20,27-28,31,34,38,44H,3,7-8,10-11,13-14,19,21H2,1-2,4-6H3,(H,37,45)(H,39,40)
InChIKeyMAKSQUZTDVGBLJ-UHFFFAOYSA-N
MW644.89 g/mol
LogP4.53
Rot. Bonds13

About 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde

2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde (PubChem CID 143628108) has the molecular formula C36H48N6O3S and a molecular weight of 644.89 g/mol. Its IUPAC name is 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde
PubChem CID143628108
Molecular FormulaC36H48N6O3S
Molecular Weight644.89 g/mol
Exact Mass644.35
IUPAC Name2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde
SMILESC=C(c1cc2nc(C3C(=O)NC=CC3NCC(O)CCc3c(C)cc(C)cc3CSC)[nH]c2cc1C=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C36H48N6O3S/c1-22-15-23(2)29(26(16-22)21-46-6)8-7-28(44)19-38-31-9-12-37-36(45)34(31)35-39-32-17-25(20-43)30(18-33(32)40-35)24(3)42(5)27-10-13-41(4)14-11-27/h9,12,15-18,20,27-28,31,34,38,44H,3,7-8,10-11,13-14,19,21H2,1-2,4-6H3,(H,37,45)(H,39,40)
InChIKeyMAKSQUZTDVGBLJ-UHFFFAOYSA-N
XLogP4.53
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.89
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde with MolForge

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Related Compounds

[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 44523853
[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 44523873
[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
CID 44523874
[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
CID 44523875
[2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone
CID 44523876
[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 44523877
US10494376, Example 84
CID 132007700
3-(4-{4-[(1H-benzoimidazol-2-ylamino)methyl]piperidin-1-yl}phenyl)-2-(2,4,6-trimethylbenzoylamino)propionic acid
CID 24872189
US10494376, Example 88
CID 118929806
1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10167108
N-[(2R)-2-[(3S)-2-amino-3,4-dihydro-1H-isoquinolin-3-yl]-2-hydroxyethyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 118929845
N-[6-[(3R)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126696634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde (CID 143628108) is 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde is C=C(c1cc2nc(C3C(=O)NC=CC3NCC(O)CCc3c(C)cc(C)cc3CSC)[nH]c2cc1C=O)N(C)C1CCN(C)CC1.
What is the InChIKey of 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde?
The InChIKey is MAKSQUZTDVGBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O3S/c1-22-15-23(2)29(26(16-22)21-46-6)8-7-28(44)19-38-31-9-12-37-36(45)34(31)35-39-32-17-25(20-43)30(18-33(32)40-35)24(3)42(5)27-10-13-41(4)14-11-27/h9,12,15-18,20,27-28,31,34,38,44H,3,7-8,10-11,13-14,19,21H2,1-2,4-6H3,(H,37,45)(H,39,40).
What are the key properties of 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde?
2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde has a molecular weight of 644.89 g/mol, XLogP of 4.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2,4-dimethyl-6-(methylsulfanylmethyl)phenyl]-2-hydroxybutyl]amino]-2-oxo-3,4-dihydro-1H-pyridin-3-yl]-6-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 143628108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).