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

C23H28N6O3S2 — CID 87941720

IUPAC3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc3c(c2)nc(CN(C)C)n3C)cs1
InChIInChI=1S/C23H28N6O3S2/c1-14(2)32-21-9-7-16(34(24,30)31)11-18(21)26-23-27-19(13-33-23)15-6-8-20-17(10-15)25-22(29(20)5)12-28(3)4/h6-11,13-14H,12H2,1-5H3,(H,26,27)(H2,24,30,31)
InChIKeyXSVOKEVYBVWUFL-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.94
Rot. Bonds8

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

3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 87941720) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID87941720
Molecular FormulaC23H28N6O3S2
Molecular Weight500.65 g/mol
Exact Mass500.17
IUPAC Name3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc3c(c2)nc(CN(C)C)n3C)cs1
InChIInChI=1S/C23H28N6O3S2/c1-14(2)32-21-9-7-16(34(24,30)31)11-18(21)26-23-27-19(13-33-23)15-6-8-20-17(10-15)25-22(29(20)5)12-28(3)4/h6-11,13-14H,12H2,1-5H3,(H,26,27)(H2,24,30,31)
InChIKeyXSVOKEVYBVWUFL-UHFFFAOYSA-N
XLogP3.94
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941676
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-(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-[[(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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 87941720) is 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc3c(c2)nc(CN(C)C)n3C)cs1.
What is the InChIKey of 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is XSVOKEVYBVWUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c1-14(2)32-21-9-7-16(34(24,30)31)11-18(21)26-23-27-19(13-33-23)15-6-8-20-17(10-15)25-22(29(20)5)12-28(3)4/h6-11,13-14H,12H2,1-5H3,(H,26,27)(H2,24,30,31).
What are the key properties of 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 500.65 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 87941720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).