[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

C27H28N6O3S — CID 53476806

IUPAC[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N3CCOC[C@@H]3C)c(C)cc21
InChIInChI=1S/C27H28N6O3S/c1-16-10-23-20(12-19(16)27(34)32-7-9-36-14-17(32)2)31-26(33(23)6-8-35-3)22-13-28-25(30-22)18-4-5-24-21(11-18)29-15-37-24/h4-5,10-13,15,17H,6-9,14H2,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyWKJZIBSMJURBCO-KRWDZBQOSA-N
MW516.63 g/mol
LogP4.52
Rot. Bonds6

About [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 53476806) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID53476806
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N3CCOC[C@@H]3C)c(C)cc21
InChIInChI=1S/C27H28N6O3S/c1-16-10-23-20(12-19(16)27(34)32-7-9-36-14-17(32)2)31-26(33(23)6-8-35-3)22-13-28-25(30-22)18-4-5-24-21(11-18)29-15-37-24/h4-5,10-13,15,17H,6-9,14H2,1-3H3,(H,28,30)/t17-/m0/s1
InChIKeyWKJZIBSMJURBCO-KRWDZBQOSA-N
XLogP4.52
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 53476806) is [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N3CCOC[C@@H]3C)c(C)cc21.
What is the InChIKey of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is WKJZIBSMJURBCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-16-10-23-20(12-19(16)27(34)32-7-9-36-14-17(32)2)31-26(33(23)6-8-35-3)22-13-28-25(30-22)18-4-5-24-21(11-18)29-15-37-24/h4-5,10-13,15,17H,6-9,14H2,1-3H3,(H,28,30)/t17-/m0/s1.
What are the key properties of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 516.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 53476806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).