1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone

C26H30ClN5O3S — CID 58397403

IUPAC1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
SMILESCOCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CC3CCN(CCO)CC3)ccc21
InChIInChI=1S/C26H30ClN5O3S/c1-35-13-11-32-22-5-2-18(23(34)14-17-6-8-31(9-7-17)10-12-33)15-21(22)28-25(32)30-26-29-20-4-3-19(27)16-24(20)36-26/h2-5,15-17,33H,6-14H2,1H3,(H,28,29,30)
InChIKeyXYAJKIOCNNAPKA-UHFFFAOYSA-N
MW528.08 g/mol
LogP4.97
Rot. Bonds10

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone (PubChem CID 58397403) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
PubChem CID58397403
Molecular FormulaC26H30ClN5O3S
Molecular Weight528.08 g/mol
Exact Mass527.18
IUPAC Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
SMILESCOCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CC3CCN(CCO)CC3)ccc21
InChIInChI=1S/C26H30ClN5O3S/c1-35-13-11-32-22-5-2-18(23(34)14-17-6-8-31(9-7-17)10-12-33)15-21(22)28-25(32)30-26-29-20-4-3-19(27)16-24(20)36-26/h2-5,15-17,33H,6-14H2,1H3,(H,28,29,30)
InChIKeyXYAJKIOCNNAPKA-UHFFFAOYSA-N
XLogP4.97
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.08
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
CID 134445485
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone
CID 58397836
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 86656923
[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 58397813
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397420
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397483
3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid
CID 87360477
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360034
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione
CID 58397444
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-thiomorpholin-4-ylbutane-1,4-dione
CID 58397844

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone (CID 58397403) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone is COCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CC3CCN(CCO)CC3)ccc21.
What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
The InChIKey is XYAJKIOCNNAPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-35-13-11-32-22-5-2-18(23(34)14-17-6-8-31(9-7-17)10-12-33)15-21(22)28-25(32)30-26-29-20-4-3-19(27)16-24(20)36-26/h2-5,15-17,33H,6-14H2,1H3,(H,28,29,30).
What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone has a molecular weight of 528.08 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)benzimidazol-5-yl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 58397403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).