4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide

C34H47N5O3S — CID 171566113

IUPAC4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
SMILESCC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5COC5)CC4)c4nc(C5CCS(=O)(=O)CC5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C34H47N5O3S/c1-24(2)37-14-16-39(17-15-37)29-6-4-25(5-7-29)28-20-31(26-8-12-38(13-9-26)30-22-42-23-30)33-32(21-28)36(3)34(35-33)27-10-18-43(40,41)19-11-27/h4-7,20-21,24,26-27,30H,8-19,22-23H2,1-3H3
InChIKeyYWKIJLXWXCAJBA-UHFFFAOYSA-N
MW605.85 g/mol
LogP4.64
Rot. Bonds6

About 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide

4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide (PubChem CID 171566113) has the molecular formula C34H47N5O3S and a molecular weight of 605.85 g/mol. Its IUPAC name is 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
PubChem CID171566113
Molecular FormulaC34H47N5O3S
Molecular Weight605.85 g/mol
Exact Mass605.34
IUPAC Name4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
SMILESCC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5COC5)CC4)c4nc(C5CCS(=O)(=O)CC5)n(C)c4c3)cc2)CC1
InChIInChI=1S/C34H47N5O3S/c1-24(2)37-14-16-39(17-15-37)29-6-4-25(5-7-29)28-20-31(26-8-12-38(13-9-26)30-22-42-23-30)33-32(21-28)36(3)34(35-33)27-10-18-43(40,41)19-11-27/h4-7,20-21,24,26-27,30H,8-19,22-23H2,1-3H3
InChIKeyYWKIJLXWXCAJBA-UHFFFAOYSA-N
XLogP4.64
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide with MolForge

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Related Compounds

4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
CID 171566112
1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
CID 171566083
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
CID 171566175
4-chloro-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-(thian-4-yl)benzimidazole
CID 177252938
tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171566132
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-methylpiperazin-1-yl)isochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]isochromen-1-one;3-(2-methyl-1,3-benzothiazol-5-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-piperazin-1-ylisochromen-1-one;3-(2-methyl-1,3-benzothiazol-6-yl)-7-(4-propan-2-ylpiperazin-1-yl)isochromen-1-one
CID 158103529
N-(4-methylpiperazin-1-yl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 140543119
1-[4-[3-methyl-2-(oxan-4-yl)benzimidazol-5-yl]piperazin-1-yl]ethanone
CID 134126837
4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
CID 162736410
6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1-methyl-4-[4-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]benzimidazole
CID 171566103

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide (CID 171566113) is 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide is CC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5COC5)CC4)c4nc(C5CCS(=O)(=O)CC5)n(C)c4c3)cc2)CC1.
What is the InChIKey of 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?
The InChIKey is YWKIJLXWXCAJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O3S/c1-24(2)37-14-16-39(17-15-37)29-6-4-25(5-7-29)28-20-31(26-8-12-38(13-9-26)30-22-42-23-30)33-32(21-28)36(3)34(35-33)27-10-18-43(40,41)19-11-27/h4-7,20-21,24,26-27,30H,8-19,22-23H2,1-3H3.
What are the key properties of 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?
4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide has a molecular weight of 605.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide is sourced from PubChem (CID 171566113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).