1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

C26H32N4O5S — CID 163583884

IUPAC1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1c(OCC2COC3(CCOCC3)OC2)ccnc1CS(=O)c1nc2ccccc2n1N1C[C@@H]1C
InChIInChI=1S/C26H32N4O5S/c1-18-13-29(18)30-23-6-4-3-5-21(23)28-25(30)36(31)17-22-19(2)24(7-10-27-22)33-14-20-15-34-26(35-16-20)8-11-32-12-9-26/h3-7,10,18,20H,8-9,11-17H2,1-2H3/t18-,29?,36?/m0/s1
InChIKeyGJVRJBJJKFMLGM-RXECGZSLSA-N
MW512.63 g/mol
LogP2.94
Rot. Bonds7

About 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (PubChem CID 163583884) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.

Molecular Properties

Compound Name1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
PubChem CID163583884
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1c(OCC2COC3(CCOCC3)OC2)ccnc1CS(=O)c1nc2ccccc2n1N1C[C@@H]1C
InChIInChI=1S/C26H32N4O5S/c1-18-13-29(18)30-23-6-4-3-5-21(23)28-25(30)36(31)17-22-19(2)24(7-10-27-22)33-14-20-15-34-26(35-16-20)8-11-32-12-9-26/h3-7,10,18,20H,8-9,11-17H2,1-2H3/t18-,29?,36?/m0/s1
InChIKeyGJVRJBJJKFMLGM-RXECGZSLSA-N
XLogP2.94
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[3-methyl-4-[2-(1,4,8-trioxaspiro[4.5]decan-3-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 24882995
sodium 2-[[4-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792535
CID 143310474
CID 143310474
sodium 2-[[4-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
CID 59792397
1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 18541203
2-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]ethanol
CID 67041377
1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 58409136
2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 59792471
N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide
CID 123817833
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1-phenylsulfanylperoxybenzimidazole
CID 59316691
2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate
CID 66880111
N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide
CID 173027647

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The IUPAC name of 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (CID 163583884) is 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.
What is the SMILES notation for 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The canonical SMILES for 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is Cc1c(OCC2COC3(CCOCC3)OC2)ccnc1CS(=O)c1nc2ccccc2n1N1C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The InChIKey is GJVRJBJJKFMLGM-RXECGZSLSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-18-13-29(18)30-23-6-4-3-5-21(23)28-25(30)36(31)17-22-19(2)24(7-10-27-22)33-14-20-15-34-26(35-16-20)8-11-32-12-9-26/h3-7,10,18,20H,8-9,11-17H2,1-2H3/t18-,29?,36?/m0/s1.
What are the key properties of 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole has a molecular weight of 512.63 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylaziridin-1-yl]-2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is sourced from PubChem (CID 163583884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).