3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

C21H23N5O3S2 — CID 87941676

IUPAC3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1nc2ccc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)n3)cc2n1C
InChIInChI=1S/C21H23N5O3S2/c1-12(2)29-20-8-6-15(31(22,27)28)10-17(20)24-21-25-18(11-30-21)14-5-7-16-19(9-14)26(4)13(3)23-16/h5-12H,1-4H3,(H,24,25)(H2,22,27,28)
InChIKeyMMXYCZDMWXRLGY-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.18
Rot. Bonds6

About 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 87941676) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID87941676
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1nc2ccc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)n3)cc2n1C
InChIInChI=1S/C21H23N5O3S2/c1-12(2)29-20-8-6-15(31(22,27)28)10-17(20)24-21-25-18(11-30-21)14-5-7-16-19(9-14)26(4)13(3)23-16/h5-12H,1-4H3,(H,24,25)(H2,22,27,28)
InChIKeyMMXYCZDMWXRLGY-UHFFFAOYSA-N
XLogP4.18
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941720
3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71472129
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-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71472280
3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71471655
tert-butyl 4-[5-[2-(2-propan-2-yloxy-5-sulfamoylanilino)-1,3-thiazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 86665633
4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
CID 123457727
4-propan-2-yloxy-3-[[4-(2,3,5-trimethylimidazol-4-yl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide
CID 147056840
4-(1,2-dimethylbenzimidazol-5-yl)-N-methyl-1,3-thiazol-2-amine
CID 82500092
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
4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide
CID 87945752

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 87941676) is 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is Cc1nc2ccc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)n3)cc2n1C.
What is the InChIKey of 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is MMXYCZDMWXRLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-12(2)29-20-8-6-15(31(22,27)28)10-17(20)24-21-25-18(11-30-21)14-5-7-16-19(9-14)26(4)13(3)23-16/h5-12H,1-4H3,(H,24,25)(H2,22,27,28).
What are the key properties of 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 457.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 87941676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).