3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol

C23H31N3O5S — CID 170434857

IUPAC3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol
SMILESCOc1cc2ncc(-c3cc(C)c(OC)c(NCCCO)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C23H31N3O5S/c1-15-10-16(11-17(22(15)31-6)24-8-7-9-27)18-13-25-21-12-19(30-5)20(14-26(18)21)32(28,29)23(2,3)4/h10-14,24,27H,7-9H2,1-6H3
InChIKeyHKVRGWUZBBSRHL-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.69
Rot. Bonds8

About 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol

3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol (PubChem CID 170434857) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol
PubChem CID170434857
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol
SMILESCOc1cc2ncc(-c3cc(C)c(OC)c(NCCCO)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C23H31N3O5S/c1-15-10-16(11-17(22(15)31-6)24-8-7-9-27)18-13-25-21-12-19(30-5)20(14-26(18)21)32(28,29)23(2,3)4/h10-14,24,27H,7-9H2,1-6H3
InChIKeyHKVRGWUZBBSRHL-UHFFFAOYSA-N
XLogP3.69
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methylphenyl]methanesulfonamide
CID 178185134
6-tert-butylsulfonyl-7-methoxy-3-(4-methoxy-3-methylphenyl)imidazo[1,2-a]pyridine
CID 170616516
N-[3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]butanamide
CID 172631453
6-tert-butylsulfonyl-3-(3-fluoro-4-methoxy-5-pyrimidin-5-ylphenyl)-7-methoxyimidazo[1,2-a]pyridine
CID 172631531
N-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-methoxy-2-methylphenyl]-N-methylpropane-1-sulfonamide
CID 170434746
5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N,N-dimethylpyridin-2-amine
CID 170616418
N-[5-[6-tert-butylsulfonyl-7-(2-methylpropoxy)imidazo[1,2-a]pyridin-3-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide
CID 178094039
6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine
CID 170616439
2-[4-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-6-fluoro-7-methoxyindazol-1-yl]ethanol
CID 172631901
6-tert-butylsulfonyl-7-methoxy-3-(1-methylindazol-6-yl)imidazo[1,2-a]pyridine
CID 172631776
methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate
CID 172630977
N-[5-[6-tert-butylsulfonyl-7-[(2R)-2-hydroxypropoxy]imidazo[1,2-a]pyridin-3-yl]-3-fluoro-2-methoxyphenyl]-1-methylpyrazole-4-sulfonamide
CID 178093964

Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol?
The IUPAC name of 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol (CID 170434857) is 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol.
What is the SMILES notation for 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol?
The canonical SMILES for 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol is COc1cc2ncc(-c3cc(C)c(OC)c(NCCCO)c3)n2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol?
The InChIKey is HKVRGWUZBBSRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-15-10-16(11-17(22(15)31-6)24-8-7-9-27)18-13-25-21-12-19(30-5)20(14-26(18)21)32(28,29)23(2,3)4/h10-14,24,27H,7-9H2,1-6H3.
What are the key properties of 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol?
3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol has a molecular weight of 461.58 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol is sourced from PubChem (CID 170434857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).