4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine

C22H25N3O4S2 — CID 123457727

IUPAC4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
SMILESCOCC=Cc1ccc(-c2csc(Nc3cc(S(C)(=O)=O)ccc3OC(C)C)n2)cn1
InChIInChI=1S/C22H25N3O4S2/c1-15(2)29-21-10-9-18(31(4,26)27)12-19(21)24-22-25-20(14-30-22)16-7-8-17(23-13-16)6-5-11-28-3/h5-10,12-15H,11H2,1-4H3,(H,24,25)
InChIKeyBUEHRDICRVIGEU-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.80
Rot. Bonds9

About 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine

4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine (PubChem CID 123457727) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
PubChem CID123457727
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
SMILESCOCC=Cc1ccc(-c2csc(Nc3cc(S(C)(=O)=O)ccc3OC(C)C)n2)cn1
InChIInChI=1S/C22H25N3O4S2/c1-15(2)29-21-10-9-18(31(4,26)27)12-19(21)24-22-25-20(14-30-22)16-7-8-17(23-13-16)6-5-11-28-3/h5-10,12-15H,11H2,1-4H3,(H,24,25)
InChIKeyBUEHRDICRVIGEU-UHFFFAOYSA-N
XLogP4.80
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941676
tert-butyl 4-[5-[2-(2-propan-2-yloxy-5-sulfamoylanilino)-1,3-thiazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 86665633
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
3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941720
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
N-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17398323
4-propan-2-yloxy-3-[[4-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide
CID 71472276
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194433
(E)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194434
3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 87944560

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine (CID 123457727) is 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine is COCC=Cc1ccc(-c2csc(Nc3cc(S(C)(=O)=O)ccc3OC(C)C)n2)cn1.
What is the InChIKey of 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is BUEHRDICRVIGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-15(2)29-21-10-9-18(31(4,26)27)12-19(21)24-22-25-20(14-30-22)16-7-8-17(23-13-16)6-5-11-28-3/h5-10,12-15H,11H2,1-4H3,(H,24,25).
What are the key properties of 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine?
4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 459.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 123457727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).