2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide

C29H26N4O2S — CID 46881937

IUPAC2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C29H26N4O2S/c34-26(21-6-5-16-30-18-21)19-31-17-15-20-11-13-22(14-12-20)32-28(35)23-7-1-2-8-24(23)29-33-25-9-3-4-10-27(25)36-29/h1-14,16,18,26,31,34H,15,17,19H2,(H,32,35)/t26-/m0/s1
InChIKeyKYJMGBRNBMEYEY-SANMLTNESA-N
MW494.62 g/mol
LogP5.48
Rot. Bonds9

About 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide

2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (PubChem CID 46881937) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
PubChem CID46881937
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C29H26N4O2S/c34-26(21-6-5-16-30-18-21)19-31-17-15-20-11-13-22(14-12-20)32-28(35)23-7-1-2-8-24(23)29-33-25-9-3-4-10-27(25)36-29/h1-14,16,18,26,31,34H,15,17,19H2,(H,32,35)/t26-/m0/s1
InChIKeyKYJMGBRNBMEYEY-SANMLTNESA-N
XLogP5.48
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (CID 46881937) is 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The InChIKey is KYJMGBRNBMEYEY-SANMLTNESA-N. The full InChI is InChI=1S/C29H26N4O2S/c34-26(21-6-5-16-30-18-21)19-31-17-15-20-11-13-22(14-12-20)32-28(35)23-7-1-2-8-24(23)29-33-25-9-3-4-10-27(25)36-29/h1-14,16,18,26,31,34H,15,17,19H2,(H,32,35)/t26-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide has a molecular weight of 494.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46881937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).