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

C23H28FN3OS2 — CID 169242551

IUPAC1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine
SMILESCNc1nc2cc(C)cc(C)c2s1.Cc1cc(F)ccc1SN1CCC(C=O)CC1
InChIInChI=1S/C13H16FNOS.C10H12N2S/c1-10-8-12(14)2-3-13(10)17-15-6-4-11(9-16)5-7-15;1-6-4-7(2)9-8(5-6)12-10(11-3)13-9/h2-3,8-9,11H,4-7H2,1H3;4-5H,1-3H3,(H,11,12)
InChIKeyHUCKTWPSJJZQJG-UHFFFAOYSA-N
MW445.63 g/mol
LogP6.01
Rot. Bonds4

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

1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine (PubChem CID 169242551) has the molecular formula C23H28FN3OS2 and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine
PubChem CID169242551
Molecular FormulaC23H28FN3OS2
Molecular Weight445.63 g/mol
Exact Mass445.17
IUPAC Name1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine
SMILESCNc1nc2cc(C)cc(C)c2s1.Cc1cc(F)ccc1SN1CCC(C=O)CC1
InChIInChI=1S/C13H16FNOS.C10H12N2S/c1-10-8-12(14)2-3-13(10)17-15-6-4-11(9-16)5-7-15;1-6-4-7(2)9-8(5-6)12-10(11-3)13-9/h2-3,8-9,11H,4-7H2,1H3;4-5H,1-3H3,(H,11,12)
InChIKeyHUCKTWPSJJZQJG-UHFFFAOYSA-N
XLogP6.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 56.01
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 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine (CID 169242551) is 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine is CNc1nc2cc(C)cc(C)c2s1.Cc1cc(F)ccc1SN1CCC(C=O)CC1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine?
The InChIKey is HUCKTWPSJJZQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS.C10H12N2S/c1-10-8-12(14)2-3-13(10)17-15-6-4-11(9-16)5-7-15;1-6-4-7(2)9-8(5-6)12-10(11-3)13-9/h2-3,8-9,11H,4-7H2,1H3;4-5H,1-3H3,(H,11,12).
What are the key properties of 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine?
1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine has a molecular weight of 445.63 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169242551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).