5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline

C22H26FN3O3S2 — CID 178093970

IUPAC5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(NSC4COC4)c3)n2cc1SC(C)(C)C
InChIInChI=1S/C22H26FN3O3S2/c1-22(2,3)30-19-10-26-17(9-24-20(26)8-18(19)27-4)13-6-15(23)21(28-5)16(7-13)25-31-14-11-29-12-14/h6-10,14,25H,11-12H2,1-5H3
InChIKeySVSQIAPGWAFYGM-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.51
Rot. Bonds7

About 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline

5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline (PubChem CID 178093970) has the molecular formula C22H26FN3O3S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline
PubChem CID178093970
Molecular FormulaC22H26FN3O3S2
Molecular Weight463.60 g/mol
Exact Mass463.14
IUPAC Name5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(NSC4COC4)c3)n2cc1SC(C)(C)C
InChIInChI=1S/C22H26FN3O3S2/c1-22(2,3)30-19-10-26-17(9-24-20(26)8-18(19)27-4)13-6-15(23)21(28-5)16(7-13)25-31-14-11-29-12-14/h6-10,14,25H,11-12H2,1-5H3
InChIKeySVSQIAPGWAFYGM-UHFFFAOYSA-N
XLogP5.51
TPSA57.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(E)-cyclobutyl(ethylidene)-λ4-sulfanyl]-3-fluoro-2-methoxyaniline
CID 178093965
N-[5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]-3-methyl-1,2-thiazole-5-sulfonamide
CID 172631787
[5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyphenyl]-morpholin-4-ylmethanone
CID 172631516
6-tert-butylsulfanyl-3-(3-fluoro-5-methylphenyl)-7-methoxyimidazo[1,2-a]pyridine
CID 170616482
3-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-5-fluoroaniline
CID 170616433
[3-[3-(ethylsulfanylamino)-5-fluoro-4-methoxyphenyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-morpholin-4-ylmethanone
CID 172631897
5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-fluoro-3-methylaniline
CID 170616490
3-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2,6-difluoroaniline
CID 170616408
3-fluoro-2-methoxy-5-[7-methoxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(1-methylpyrazol-4-yl)sulfanylaniline
CID 172631641
7-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 178094187
(E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine
CID 178094131
N-[5-[6-tert-butylsulfonyl-7-(2-methylpropoxy)imidazo[1,2-a]pyridin-3-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide
CID 178094039

Frequently Asked Questions

What is the IUPAC name of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline?
The IUPAC name of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline (CID 178093970) is 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline.
What is the SMILES notation for 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline?
The canonical SMILES for 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline is COc1cc2ncc(-c3cc(F)c(OC)c(NSC4COC4)c3)n2cc1SC(C)(C)C.
What is the InChIKey of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline?
The InChIKey is SVSQIAPGWAFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S2/c1-22(2,3)30-19-10-26-17(9-24-20(26)8-18(19)27-4)13-6-15(23)21(28-5)16(7-13)25-31-14-11-29-12-14/h6-10,14,25H,11-12H2,1-5H3.
What are the key properties of 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline?
5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline has a molecular weight of 463.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-tert-butylsulfanyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxy-N-(oxetan-3-ylsulfanyl)aniline is sourced from PubChem (CID 178093970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).