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

C31H35N3O4S2 — CID 141483825

IUPAC2-methoxy-3-methyl-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(OC)c1C
InChIInChI=1S/C31H35N3O4S2/c1-6-10-19(2)38-26-16-14-24(29(37-5)20(26)3)30(36)33-23-13-15-25-27(17-23)40-31(34-25)39-18-28(35)32-21(4)22-11-8-7-9-12-22/h7-9,11-17,19,21H,6,10,18H2,1-5H3,(H,32,35)(H,33,36)/t19?,21-/m0/s1
InChIKeyYDLNHZCBARMOQT-QWAKEFERSA-N
MW577.77 g/mol
LogP7.40
Rot. Bonds12

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

2-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide (PubChem CID 141483825) has the molecular formula C31H35N3O4S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide.

Molecular Properties

Compound Name2-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
PubChem CID141483825
Molecular FormulaC31H35N3O4S2
Molecular Weight577.77 g/mol
Exact Mass577.21
IUPAC Name2-methoxy-3-methyl-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(OC)c1C
InChIInChI=1S/C31H35N3O4S2/c1-6-10-19(2)38-26-16-14-24(29(37-5)20(26)3)30(36)33-23-13-15-25-27(17-23)40-31(34-25)39-18-28(35)32-21(4)22-11-8-7-9-12-22/h7-9,11-17,19,21H,6,10,18H2,1-5H3,(H,32,35)(H,33,36)/t19?,21-/m0/s1
InChIKeyYDLNHZCBARMOQT-QWAKEFERSA-N
XLogP7.40
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-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-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide (CID 141483825) is 2-methoxy-3-methyl-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-methoxy-3-methyl-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-methoxy-3-methyl-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(OC)c1C.
What is the InChIKey of 2-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
The InChIKey is YDLNHZCBARMOQT-QWAKEFERSA-N. The full InChI is InChI=1S/C31H35N3O4S2/c1-6-10-19(2)38-26-16-14-24(29(37-5)20(26)3)30(36)33-23-13-15-25-27(17-23)40-31(34-25)39-18-28(35)32-21(4)22-11-8-7-9-12-22/h7-9,11-17,19,21H,6,10,18H2,1-5H3,(H,32,35)(H,33,36)/t19?,21-/m0/s1.
What are the key properties of 2-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide?
2-methoxy-3-methyl-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 577.77 g/mol, XLogP of 7.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-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 141483825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).