N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine

C26H24N4O2S — CID 71549309

IUPACN-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc2ncn(Cc3ccc4nc(N[C@H]5CCc6ccccc65)sc4c3)c2cc1OC
InChIInChI=1S/C26H24N4O2S/c1-31-23-12-21-22(13-24(23)32-2)30(15-27-21)14-16-7-9-20-25(11-16)33-26(29-20)28-19-10-8-17-5-3-4-6-18(17)19/h3-7,9,11-13,15,19H,8,10,14H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyZOUDVUYMIUJXHG-IBGZPJMESA-N
MW456.57 g/mol
LogP5.81
Rot. Bonds6

About N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 71549309) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID71549309
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC NameN-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc2ncn(Cc3ccc4nc(N[C@H]5CCc6ccccc65)sc4c3)c2cc1OC
InChIInChI=1S/C26H24N4O2S/c1-31-23-12-21-22(13-24(23)32-2)30(15-27-21)14-16-7-9-20-25(11-16)33-26(29-20)28-19-10-8-17-5-3-4-6-18(17)19/h3-7,9,11-13,15,19H,8,10,14H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyZOUDVUYMIUJXHG-IBGZPJMESA-N
XLogP5.81
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine (CID 71549309) is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine is COc1cc2ncn(Cc3ccc4nc(N[C@H]5CCc6ccccc65)sc4c3)c2cc1OC.
What is the InChIKey of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZOUDVUYMIUJXHG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-31-23-12-21-22(13-24(23)32-2)30(15-27-21)14-16-7-9-20-25(11-16)33-26(29-20)28-19-10-8-17-5-3-4-6-18(17)19/h3-7,9,11-13,15,19H,8,10,14H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine?
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 456.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71549309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).