5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde

C22H26FN3OS2 — CID 169242468

IUPAC5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde
SMILESCc1cc(C)c2sc(N)nc2c1.Cc1cc(F)ccc1SN1CCC(C=O)CC1
InChIInChI=1S/C13H16FNOS.C9H10N2S/c1-10-8-12(14)2-3-13(10)17-15-6-4-11(9-16)5-7-15;1-5-3-6(2)8-7(4-5)11-9(10)12-8/h2-3,8-9,11H,4-7H2,1H3;3-4H,1-2H3,(H2,10,11)
InChIKeyDLAOFCKDNYJVEU-UHFFFAOYSA-N
MW431.60 g/mol
LogP5.55
Rot. Bonds3

About 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde

5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde (PubChem CID 169242468) has the molecular formula C22H26FN3OS2 and a molecular weight of 431.60 g/mol. Its IUPAC name is 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde
PubChem CID169242468
Molecular FormulaC22H26FN3OS2
Molecular Weight431.60 g/mol
Exact Mass431.15
IUPAC Name5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde
SMILESCc1cc(C)c2sc(N)nc2c1.Cc1cc(F)ccc1SN1CCC(C=O)CC1
InChIInChI=1S/C13H16FNOS.C9H10N2S/c1-10-8-12(14)2-3-13(10)17-15-6-4-11(9-16)5-7-15;1-5-3-6(2)8-7(4-5)11-9(10)12-8/h2-3,8-9,11H,4-7H2,1H3;3-4H,1-2H3,(H2,10,11)
InChIKeyDLAOFCKDNYJVEU-UHFFFAOYSA-N
XLogP5.55
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde?
The IUPAC name of 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde (CID 169242468) is 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde.
What is the SMILES notation for 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde?
The canonical SMILES for 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde is Cc1cc(C)c2sc(N)nc2c1.Cc1cc(F)ccc1SN1CCC(C=O)CC1.
What is the InChIKey of 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde?
The InChIKey is DLAOFCKDNYJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS.C9H10N2S/c1-10-8-12(14)2-3-13(10)17-15-6-4-11(9-16)5-7-15;1-5-3-6(2)8-7(4-5)11-9(10)12-8/h2-3,8-9,11H,4-7H2,1H3;3-4H,1-2H3,(H2,10,11).
What are the key properties of 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde?
5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde has a molecular weight of 431.60 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1,3-benzothiazol-2-amine;1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde is sourced from PubChem (CID 169242468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).