1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one

C23H30N4O3S — CID 159338980

IUPAC1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
SMILESCn1c(Nc2nc3c(s2)CC(C)(C)CC3)nc2cc(C(=O)CCCOCCO)ccc21
InChIInChI=1S/C23H30N4O3S/c1-23(2)9-8-16-20(14-23)31-22(25-16)26-21-24-17-13-15(6-7-18(17)27(21)3)19(29)5-4-11-30-12-10-28/h6-7,13,28H,4-5,8-12,14H2,1-3H3,(H,24,25,26)
InChIKeyILOAYLPEGRQCHH-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.26
Rot. Bonds9

About 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one

1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one (PubChem CID 159338980) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
PubChem CID159338980
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
SMILESCn1c(Nc2nc3c(s2)CC(C)(C)CC3)nc2cc(C(=O)CCCOCCO)ccc21
InChIInChI=1S/C23H30N4O3S/c1-23(2)9-8-16-20(14-23)31-22(25-16)26-21-24-17-13-15(6-7-18(17)27(21)3)19(29)5-4-11-30-12-10-28/h6-7,13,28H,4-5,8-12,14H2,1-3H3,(H,24,25,26)
InChIKeyILOAYLPEGRQCHH-UHFFFAOYSA-N
XLogP4.26
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.26
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

Bach1-IN-1
CID 86656888
6-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397381
1-[1-Methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 58397409
1-[1-Ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one
CID 58397411
5-(Dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397421
1-[2-[(6-Chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one
CID 58397434
5-(Diethylamino)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397435
7-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]heptan-1-one
CID 58397438
1-[2-[(5,6-Difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one
CID 58397461
(2R)-N,N,2-trimethyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanamide
CID 58397463
4-Methoxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397470
5-(4-Methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397477

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
The IUPAC name of 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one (CID 159338980) is 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one.
What is the SMILES notation for 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
The canonical SMILES for 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one is Cn1c(Nc2nc3c(s2)CC(C)(C)CC3)nc2cc(C(=O)CCCOCCO)ccc21.
What is the InChIKey of 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
The InChIKey is ILOAYLPEGRQCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-23(2)9-8-16-20(14-23)31-22(25-16)26-21-24-17-13-15(6-7-18(17)27(21)3)19(29)5-4-11-30-12-10-28/h6-7,13,28H,4-5,8-12,14H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one has a molecular weight of 442.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one is sourced from PubChem (CID 159338980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).