trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol

C24H23N3O2S — CID 46215200

IUPACtrans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H23N3O2S/c28-18-6-3-5-16(15-18)20-7-4-14-25-23(20)29-19-12-10-17(11-13-19)26-24-27-21-8-1-2-9-22(21)30-24/h1-2,4,7-14,16,18,28H,3,5-6,15H2,(H,26,27)/t16-,18-/m0/s1
InChIKeyHHGBPGARRHXTDJ-WMZOPIPTSA-N
MW417.53 g/mol
LogP6.25
Rot. Bonds5

About trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol

trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol (PubChem CID 46215200) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol
PubChem CID46215200
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Nametrans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H23N3O2S/c28-18-6-3-5-16(15-18)20-7-4-14-25-23(20)29-19-12-10-17(11-13-19)26-24-27-21-8-1-2-9-22(21)30-24/h1-2,4,7-14,16,18,28H,3,5-6,15H2,(H,26,27)/t16-,18-/m0/s1
InChIKeyHHGBPGARRHXTDJ-WMZOPIPTSA-N
XLogP6.25
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol (CID 46215200) is trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol is O[C@H]1CCC[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol?
The InChIKey is HHGBPGARRHXTDJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-18-6-3-5-16(15-18)20-7-4-14-25-23(20)29-19-12-10-17(11-13-19)26-24-27-21-8-1-2-9-22(21)30-24/h1-2,4,7-14,16,18,28H,3,5-6,15H2,(H,26,27)/t16-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol?
trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol has a molecular weight of 417.53 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-ol is sourced from PubChem (CID 46215200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).