N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine

C24H28N4O2S — CID 71549589

IUPACN-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc2ncn(Cc3ccc4nc(NCC5CCCCC5)sc4c3)c2cc1OC
InChIInChI=1S/C24H28N4O2S/c1-29-21-11-19-20(12-22(21)30-2)28(15-26-19)14-17-8-9-18-23(10-17)31-24(27-18)25-13-16-6-4-3-5-7-16/h8-12,15-16H,3-7,13-14H2,1-2H3,(H,25,27)
InChIKeyBABJPMUHFVSIHW-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.70
Rot. Bonds7

About N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine

N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 71549589) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID71549589
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc2ncn(Cc3ccc4nc(NCC5CCCCC5)sc4c3)c2cc1OC
InChIInChI=1S/C24H28N4O2S/c1-29-21-11-19-20(12-22(21)30-2)28(15-26-19)14-17-8-9-18-23(10-17)31-24(27-18)25-13-16-6-4-3-5-7-16/h8-12,15-16H,3-7,13-14H2,1-2H3,(H,25,27)
InChIKeyBABJPMUHFVSIHW-UHFFFAOYSA-N
XLogP5.70
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine (CID 71549589) is N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine is COc1cc2ncn(Cc3ccc4nc(NCC5CCCCC5)sc4c3)c2cc1OC.
What is the InChIKey of N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is BABJPMUHFVSIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-29-21-11-19-20(12-22(21)30-2)28(15-26-19)14-17-8-9-18-23(10-17)31-24(27-18)25-13-16-6-4-3-5-7-16/h8-12,15-16H,3-7,13-14H2,1-2H3,(H,25,27).
What are the key properties of N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 436.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71549589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).