4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride

C31H39ClN2O6S — CID 21284328

IUPAC4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(OCN(C)CCCCCOc2ccc(C3Sc4ccccc4N(C)C3=O)cc2)c(OC)c1OC.Cl
InChIInChI=1S/C31H38N2O6S.ClH/c1-32(21-39-26-18-17-25(35-3)28(36-4)29(26)37-5)19-9-6-10-20-38-23-15-13-22(14-16-23)30-31(34)33(2)24-11-7-8-12-27(24)40-30;/h7-8,11-18,30H,6,9-10,19-21H2,1-5H3;1H
InChIKeyVCKNMUMFFLCYNK-UHFFFAOYSA-N
MW603.18 g/mol
LogP6.46
Rot. Bonds14

About 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride

4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 21284328) has the molecular formula C31H39ClN2O6S and a molecular weight of 603.18 g/mol. Its IUPAC name is 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride
PubChem CID21284328
Molecular FormulaC31H39ClN2O6S
Molecular Weight603.18 g/mol
Exact Mass602.22
IUPAC Name4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(OCN(C)CCCCCOc2ccc(C3Sc4ccccc4N(C)C3=O)cc2)c(OC)c1OC.Cl
InChIInChI=1S/C31H38N2O6S.ClH/c1-32(21-39-26-18-17-25(35-3)28(36-4)29(26)37-5)19-9-6-10-20-38-23-15-13-22(14-16-23)30-31(34)33(2)24-11-7-8-12-27(24)40-30;/h7-8,11-18,30H,6,9-10,19-21H2,1-5H3;1H
InChIKeyVCKNMUMFFLCYNK-UHFFFAOYSA-N
XLogP6.46
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.18
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride (CID 21284328) is 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride is COc1ccc(OCN(C)CCCCCOc2ccc(C3Sc4ccccc4N(C)C3=O)cc2)c(OC)c1OC.Cl.
What is the InChIKey of 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is VCKNMUMFFLCYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6S.ClH/c1-32(21-39-26-18-17-25(35-3)28(36-4)29(26)37-5)19-9-6-10-20-38-23-15-13-22(14-16-23)30-31(34)33(2)24-11-7-8-12-27(24)40-30;/h7-8,11-18,30H,6,9-10,19-21H2,1-5H3;1H.
What are the key properties of 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride?
4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 603.18 g/mol, XLogP of 6.46, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[5-[methyl-[(2,3,4-trimethoxyphenoxy)methyl]amino]pentoxy]phenyl]-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 21284328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).