1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine

C24H30F2N4O2S2 — CID 118040781

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESCc1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1-c1ccc2c(n1)N(C)SN2CC1CC1(F)F
InChIInChI=1S/C24H30F2N4O2S2/c1-16-4-5-17(14-29-10-8-19(9-11-29)34(3,31)32)12-20(16)21-6-7-22-23(27-21)28(2)33-30(22)15-18-13-24(18,25)26/h4-7,12,18-19H,8-11,13-15H2,1-3H3
InChIKeyWAGCOYCUXSNGLI-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.54
Rot. Bonds6

About 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine (PubChem CID 118040781) has the molecular formula C24H30F2N4O2S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine
PubChem CID118040781
Molecular FormulaC24H30F2N4O2S2
Molecular Weight508.66 g/mol
Exact Mass508.18
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESCc1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1-c1ccc2c(n1)N(C)SN2CC1CC1(F)F
InChIInChI=1S/C24H30F2N4O2S2/c1-16-4-5-17(14-29-10-8-19(9-11-29)34(3,31)32)12-20(16)21-6-7-22-23(27-21)28(2)33-30(22)15-18-13-24(18,25)26/h4-7,12,18-19H,8-11,13-15H2,1-3H3
InChIKeyWAGCOYCUXSNGLI-UHFFFAOYSA-N
XLogP4.54
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118040846
tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 67412146
[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol
CID 71178884
5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 54579119
5-[5-(azidomethyl)-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
CID 86687906
1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 118040934
1-(furan-3-ylmethyl)-4-methylsulfonylpiperidine
CID 121183071
N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 121382597
10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 162740452
8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426668
N-benzyl-N-methyl-4-[(4-methylsulfonylpiperidin-1-yl)methyl]benzenesulfonamide
CID 59826023
1-[(5-methylfuran-2-yl)methyl]-4-methylsulfonylpiperidine
CID 121183067

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine (CID 118040781) is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine is Cc1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1-c1ccc2c(n1)N(C)SN2CC1CC1(F)F.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The InChIKey is WAGCOYCUXSNGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2S2/c1-16-4-5-17(14-29-10-8-19(9-11-29)34(3,31)32)12-20(16)21-6-7-22-23(27-21)28(2)33-30(22)15-18-13-24(18,25)26/h4-7,12,18-19H,8-11,13-15H2,1-3H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine has a molecular weight of 508.66 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine is sourced from PubChem (CID 118040781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).