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

C31H35N3O3S2 — CID 141483857

IUPAC2,3-dimethyl-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)c(C)c1C
InChIInChI=1S/C31H35N3O3S2/c1-6-10-19(2)37-27-16-14-25(20(3)21(27)4)30(36)33-24-13-15-26-28(17-24)39-31(34-26)38-18-29(35)32-22(5)23-11-8-7-9-12-23/h7-9,11-17,19,22H,6,10,18H2,1-5H3,(H,32,35)(H,33,36)/t19?,22-/m0/s1
InChIKeyXEYYAMDEXCEHCT-BPARTEKVSA-N
MW561.77 g/mol
LogP7.70
Rot. Bonds11

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

2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide (PubChem CID 141483857) has the molecular formula C31H35N3O3S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
PubChem CID141483857
Molecular FormulaC31H35N3O3S2
Molecular Weight561.77 g/mol
Exact Mass561.21
IUPAC Name2,3-dimethyl-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)c(C)c1C
InChIInChI=1S/C31H35N3O3S2/c1-6-10-19(2)37-27-16-14-25(20(3)21(27)4)30(36)33-24-13-15-26-28(17-24)39-31(34-26)38-18-29(35)32-22(5)23-11-8-7-9-12-23/h7-9,11-17,19,22H,6,10,18H2,1-5H3,(H,32,35)(H,33,36)/t19?,22-/m0/s1
InChIKeyXEYYAMDEXCEHCT-BPARTEKVSA-N
XLogP7.70
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
The IUPAC name of 2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide (CID 141483857) is 2,3-dimethyl-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 2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
The canonical SMILES for 2,3-dimethyl-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)c(C)c1C.
What is the InChIKey of 2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
The InChIKey is XEYYAMDEXCEHCT-BPARTEKVSA-N. The full InChI is InChI=1S/C31H35N3O3S2/c1-6-10-19(2)37-27-16-14-25(20(3)21(27)4)30(36)33-24-13-15-26-28(17-24)39-31(34-26)38-18-29(35)32-22(5)23-11-8-7-9-12-23/h7-9,11-17,19,22H,6,10,18H2,1-5H3,(H,32,35)(H,33,36)/t19?,22-/m0/s1.
What are the key properties of 2,3-dimethyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
2,3-dimethyl-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 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-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 141483857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).