3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one

C32H31ClN6O4S — CID 178060430

IUPAC3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one
SMILESC[C@]1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5ccc(-c6nsc(=O)[nH]6)cc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C32H31ClN6O4S/c1-32(27-8-6-21(33)16-34-27)42-26-4-2-3-23(29(26)43-32)19-9-12-38(13-10-19)18-28-35-24-7-5-20(30-36-31(40)44-37-30)15-25(24)39(28)17-22-11-14-41-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,36,37,40)/t22-,32-/m0/s1
InChIKeyYALQDCNBVQWLFH-ICACTRECSA-N
MW631.16 g/mol
LogP5.71
Rot. Bonds7

About 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one

3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 178060430) has the molecular formula C32H31ClN6O4S and a molecular weight of 631.16 g/mol. Its IUPAC name is 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one
PubChem CID178060430
Molecular FormulaC32H31ClN6O4S
Molecular Weight631.16 g/mol
Exact Mass630.18
IUPAC Name3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one
SMILESC[C@]1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5ccc(-c6nsc(=O)[nH]6)cc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C32H31ClN6O4S/c1-32(27-8-6-21(33)16-34-27)42-26-4-2-3-23(29(26)43-32)19-9-12-38(13-10-19)18-28-35-24-7-5-20(30-36-31(40)44-37-30)15-25(24)39(28)17-22-11-14-41-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,36,37,40)/t22-,32-/m0/s1
InChIKeyYALQDCNBVQWLFH-ICACTRECSA-N
XLogP5.71
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.16
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane
CID 178060388
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;cyclobutane;methanol
CID 165091983
3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 178060250
3-[2-[6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one
CID 178060389
3-[2-[6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one
CID 178060233
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137893
3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 169090423
methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137967
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 165108100
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;cyclobutane;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 165026510
5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile
CID 169090635
2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166496964

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one (CID 178060430) is 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one is C[C@]1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5ccc(-c6nsc(=O)[nH]6)cc5n4C[C@@H]4CCO4)CC3)c2O1.
What is the InChIKey of 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is YALQDCNBVQWLFH-ICACTRECSA-N. The full InChI is InChI=1S/C32H31ClN6O4S/c1-32(27-8-6-21(33)16-34-27)42-26-4-2-3-23(29(26)43-32)19-9-12-38(13-10-19)18-28-35-24-7-5-20(30-36-31(40)44-37-30)15-25(24)39(28)17-22-11-14-41-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,36,37,40)/t22-,32-/m0/s1.
What are the key properties of 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 631.16 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 178060430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).