1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone

C23H24N4OS — CID 47026100

IUPAC1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone
SMILESCc1nccc(-c2cccc(NCC(=O)N3CCC(C)Sc4ccccc43)c2)n1
InChIInChI=1S/C23H24N4OS/c1-16-11-13-27(21-8-3-4-9-22(21)29-16)23(28)15-25-19-7-5-6-18(14-19)20-10-12-24-17(2)26-20/h3-10,12,14,16,25H,11,13,15H2,1-2H3
InChIKeyHWUAVCKVGHPPKG-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.78
Rot. Bonds4

About 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone (PubChem CID 47026100) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone
PubChem CID47026100
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone
SMILESCc1nccc(-c2cccc(NCC(=O)N3CCC(C)Sc4ccccc43)c2)n1
InChIInChI=1S/C23H24N4OS/c1-16-11-13-27(21-8-3-4-9-22(21)29-16)23(28)15-25-19-7-5-6-18(14-19)20-10-12-24-17(2)26-20/h3-10,12,14,16,25H,11,13,15H2,1-2H3
InChIKeyHWUAVCKVGHPPKG-UHFFFAOYSA-N
XLogP4.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone (CID 47026100) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone is Cc1nccc(-c2cccc(NCC(=O)N3CCC(C)Sc4ccccc43)c2)n1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone?
The InChIKey is HWUAVCKVGHPPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-16-11-13-27(21-8-3-4-9-22(21)29-16)23(28)15-25-19-7-5-6-18(14-19)20-10-12-24-17(2)26-20/h3-10,12,14,16,25H,11,13,15H2,1-2H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone?
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone has a molecular weight of 404.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone is sourced from PubChem (CID 47026100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).