benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine

C23H25N3O2S — CID 175196790

IUPACbenzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine
SMILESCC(CN1c2ccccc2Sc2cccnc21)N(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C16H19N3S.C7H6O2/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;8-7(9)6-4-2-1-3-5-6/h4-10,12H,11H2,1-3H3;1-5H,(H,8,9)
InChIKeyMVKQSIDWEDEQAP-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.02
Rot. Bonds4

About benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine

benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine (PubChem CID 175196790) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine.

Molecular Properties

Compound Namebenzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine
PubChem CID175196790
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Namebenzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine
SMILESCC(CN1c2ccccc2Sc2cccnc21)N(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C16H19N3S.C7H6O2/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;8-7(9)6-4-2-1-3-5-6/h4-10,12H,11H2,1-3H3;1-5H,(H,8,9)
InChIKeyMVKQSIDWEDEQAP-UHFFFAOYSA-N
XLogP5.02
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine;hydron;chloride
CID 74763974
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;hydrate;dihydrochloride
CID 68867493
trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium
CID 110173961
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;mercury(2+);diiodide;dihydroiodide
CID 138399821
N-methyl-1-phenothiazin-10-yl-N-(trideuteriomethyl)propan-2-amine
CID 46219426
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-2-one
CID 67042165
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631134
1-[10-[3-(dimethylamino)propyl]pyrido[3,2-b][1,4]benzothiazin-7-yl]ethanone;hydrochloride
CID 110174629
methyl (E)-3-[10-[2-(dimethylamino)propyl]phenothiazin-3-yl]prop-2-enoate
CID 14257642
10-methylpyrido[3,2-b][1,4]benzothiazine-7-carboxylic acid
CID 110179869
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine?
The IUPAC name of benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine (CID 175196790) is benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine.
What is the SMILES notation for benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine?
The canonical SMILES for benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine is CC(CN1c2ccccc2Sc2cccnc21)N(C)C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine?
The InChIKey is MVKQSIDWEDEQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.C7H6O2/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;8-7(9)6-4-2-1-3-5-6/h4-10,12H,11H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine?
benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine has a molecular weight of 407.54 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine is sourced from PubChem (CID 175196790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).