N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline

C24H30N2O3S — CID 122413473

IUPACN,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline
SMILESCC[C@@H](COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1)OC1CCCCO1
InChIInChI=1S/C24H30N2O3S/c1-4-19(29-23-7-5-6-14-27-23)16-28-20-12-13-21-22(15-20)30-24(25-21)17-8-10-18(11-9-17)26(2)3/h8-13,15,19,23H,4-7,14,16H2,1-3H3/t19-,23?/m0/s1
InChIKeyVHMMUWIUHARRHC-HSTJUUNISA-N
MW426.58 g/mol
LogP5.73
Rot. Bonds8

About N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline

N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline (PubChem CID 122413473) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline
PubChem CID122413473
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC NameN,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline
SMILESCC[C@@H](COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1)OC1CCCCO1
InChIInChI=1S/C24H30N2O3S/c1-4-19(29-23-7-5-6-14-27-23)16-28-20-12-13-21-22(15-20)30-24(25-21)17-8-10-18(11-9-17)26(2)3/h8-13,15,19,23H,4-7,14,16H2,1-3H3/t19-,23?/m0/s1
InChIKeyVHMMUWIUHARRHC-HSTJUUNISA-N
XLogP5.73
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline (CID 122413473) is N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline is CC[C@@H](COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1)OC1CCCCO1.
What is the InChIKey of N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline?
The InChIKey is VHMMUWIUHARRHC-HSTJUUNISA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-4-19(29-23-7-5-6-14-27-23)16-28-20-12-13-21-22(15-20)30-24(25-21)17-8-10-18(11-9-17)26(2)3/h8-13,15,19,23H,4-7,14,16H2,1-3H3/t19-,23?/m0/s1.
What are the key properties of N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline?
N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline has a molecular weight of 426.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 122413473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).