3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide

C31H35N3O3S2 — CID 164625738

IUPAC3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1CC
InChIInChI=1S/C31H35N3O3S2/c1-5-10-20(3)37-27-16-13-24(17-22(27)6-2)30(36)33-25-14-15-26-28(18-25)39-31(34-26)38-19-29(35)32-21(4)23-11-8-7-9-12-23/h7-9,11-18,20-21H,5-6,10,19H2,1-4H3,(H,32,35)(H,33,36)/t20?,21-/m0/s1
InChIKeyNGXMDBDZFFSVJS-LBAQZLPGSA-N
MW561.77 g/mol
LogP7.65
Rot. Bonds12

About 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide

3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide (PubChem CID 164625738) has the molecular formula C31H35N3O3S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide.

Molecular Properties

Compound Name3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
PubChem CID164625738
Molecular FormulaC31H35N3O3S2
Molecular Weight561.77 g/mol
Exact Mass561.21
IUPAC Name3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1CC
InChIInChI=1S/C31H35N3O3S2/c1-5-10-20(3)37-27-16-13-24(17-22(27)6-2)30(36)33-25-14-15-26-28(18-25)39-31(34-26)38-19-29(35)32-21(4)23-11-8-7-9-12-23/h7-9,11-18,20-21H,5-6,10,19H2,1-4H3,(H,32,35)(H,33,36)/t20?,21-/m0/s1
InChIKeyNGXMDBDZFFSVJS-LBAQZLPGSA-N
XLogP7.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
The IUPAC name of 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide (CID 164625738) is 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide.
What is the SMILES notation for 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
The canonical SMILES for 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide is CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1CC.
What is the InChIKey of 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
The InChIKey is NGXMDBDZFFSVJS-LBAQZLPGSA-N. The full InChI is InChI=1S/C31H35N3O3S2/c1-5-10-20(3)37-27-16-13-24(17-22(27)6-2)30(36)33-25-14-15-26-28(18-25)39-31(34-26)38-19-29(35)32-21(4)23-11-8-7-9-12-23/h7-9,11-18,20-21H,5-6,10,19H2,1-4H3,(H,32,35)(H,33,36)/t20?,21-/m0/s1.
What are the key properties of 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide has a molecular weight of 561.77 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide is sourced from PubChem (CID 164625738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).