(1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

C30H41FN2OS — CID 18631041

IUPAC(1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCCCCc1nc2ccccc2s1
InChIInChI=1S/C30H41FN2OS/c1-22(2)29-25-15-14-24(31)21-23(25)16-17-30(29,34)18-20-33(3)19-10-6-4-5-7-13-28-32-26-11-8-9-12-27(26)35-28/h8-9,11-12,14-15,21-22,29,34H,4-7,10,13,16-20H2,1-3H3/t29-,30-/m0/s1
InChIKeyBYIDPPGHFYACNL-KYJUHHDHSA-N
MW496.74 g/mol
LogP7.37
Rot. Bonds12

About (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

(1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 18631041) has the molecular formula C30H41FN2OS and a molecular weight of 496.74 g/mol. Its IUPAC name is (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
PubChem CID18631041
Molecular FormulaC30H41FN2OS
Molecular Weight496.74 g/mol
Exact Mass496.29
IUPAC Name(1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCCCCc1nc2ccccc2s1
InChIInChI=1S/C30H41FN2OS/c1-22(2)29-25-15-14-24(31)21-23(25)16-17-30(29,34)18-20-33(3)19-10-6-4-5-7-13-28-32-26-11-8-9-12-27(26)35-28/h8-9,11-12,14-15,21-22,29,34H,4-7,10,13,16-20H2,1-3H3/t29-,30-/m0/s1
InChIKeyBYIDPPGHFYACNL-KYJUHHDHSA-N
XLogP7.37
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?
The IUPAC name of (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (CID 18631041) is (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?
The canonical SMILES for (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCCCCc1nc2ccccc2s1.
What is the InChIKey of (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?
The InChIKey is BYIDPPGHFYACNL-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H41FN2OS/c1-22(2)29-25-15-14-24(31)21-23(25)16-17-30(29,34)18-20-33(3)19-10-6-4-5-7-13-28-32-26-11-8-9-12-27(26)35-28/h8-9,11-12,14-15,21-22,29,34H,4-7,10,13,16-20H2,1-3H3/t29-,30-/m0/s1.
What are the key properties of (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?
(1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 496.74 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[2-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 18631041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).