1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione

C23H23ClN6O2S — CID 58397444

IUPAC1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCC(=O)N3CCNCC3)ccc21
InChIInChI=1S/C23H23ClN6O2S/c1-29-18-5-2-14(19(31)6-7-21(32)30-10-8-25-9-11-30)12-17(18)26-22(29)28-23-27-16-4-3-15(24)13-20(16)33-23/h2-5,12-13,25H,6-11H2,1H3,(H,26,27,28)
InChIKeyPXWYGDPULLYDFM-UHFFFAOYSA-N
MW483.00 g/mol
LogP3.97
Rot. Bonds6

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione (PubChem CID 58397444) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione
PubChem CID58397444
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCC(=O)N3CCNCC3)ccc21
InChIInChI=1S/C23H23ClN6O2S/c1-29-18-5-2-14(19(31)6-7-21(32)30-10-8-25-9-11-30)12-17(18)26-22(29)28-23-27-16-4-3-15(24)13-20(16)33-23/h2-5,12-13,25H,6-11H2,1H3,(H,26,27,28)
InChIKeyPXWYGDPULLYDFM-UHFFFAOYSA-N
XLogP3.97
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-thiomorpholin-4-ylbutane-1,4-dione
CID 58397844
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 58397389
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)butane-1,4-dione
CID 58397610
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione
CID 58397437
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]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
CID 87359906
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]-1-methylbenzimidazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 58397813
1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
CID 58397638
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
CID 58397809
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 87361422
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione?
The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione (CID 58397444) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCC(=O)N3CCNCC3)ccc21.
What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione?
The InChIKey is PXWYGDPULLYDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-29-18-5-2-14(19(31)6-7-21(32)30-10-8-25-9-11-30)12-17(18)26-22(29)28-23-27-16-4-3-15(24)13-20(16)33-23/h2-5,12-13,25H,6-11H2,1H3,(H,26,27,28).
What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione?
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione has a molecular weight of 483.00 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione is sourced from PubChem (CID 58397444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).