3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

C25H30N4O3S2 — CID 71472280

IUPAC3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCCN1CC=C(c2ccc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)n3)cc2)CC1
InChIInChI=1S/C25H30N4O3S2/c1-4-29-13-11-19(12-14-29)18-5-7-20(8-6-18)23-16-33-25(28-23)27-22-15-21(34(26,30)31)9-10-24(22)32-17(2)3/h5-11,15-17H,4,12-14H2,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyKWOMDYGDKKOOCA-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.10
Rot. Bonds8

About 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 71472280) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID71472280
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCCN1CC=C(c2ccc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)n3)cc2)CC1
InChIInChI=1S/C25H30N4O3S2/c1-4-29-13-11-19(12-14-29)18-5-7-20(8-6-18)23-16-33-25(28-23)27-22-15-21(34(26,30)31)9-10-24(22)32-17(2)3/h5-11,15-17H,4,12-14H2,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyKWOMDYGDKKOOCA-UHFFFAOYSA-N
XLogP5.10
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide with MolForge

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Related Compounds

4-propan-2-yloxy-3-[[4-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 71472335
3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71471655
3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71472129
3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941676
3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941720
tert-butyl 4-[5-[2-(2-propan-2-yloxy-5-sulfamoylanilino)-1,3-thiazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 86665633
4-propan-2-yloxy-3-[[4-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide
CID 71472276
4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
CID 123457727
3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 71472588
N-(4-ethoxy-3-pyridinyl)-4-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-amine
CID 71472387
3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 87944560
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride
CID 87942068

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 71472280) is 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is CCN1CC=C(c2ccc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)n3)cc2)CC1.
What is the InChIKey of 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is KWOMDYGDKKOOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-4-29-13-11-19(12-14-29)18-5-7-20(8-6-18)23-16-33-25(28-23)27-22-15-21(34(26,30)31)9-10-24(22)32-17(2)3/h5-11,15-17H,4,12-14H2,1-3H3,(H,27,28)(H2,26,30,31).
What are the key properties of 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 498.67 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 71472280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).