2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one

C26H27F3N6OS — CID 57340675

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)Sc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H27F3N6OS/c1-3-34-10-12-35(13-11-34)16-17-8-9-18(14-20(17)26(27,28)29)31-25-30-15-21-23(32-25)37-22-7-5-4-6-19(22)24(36)33(21)2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,30,31,32)
InChIKeySAIJXCASEBDSII-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.12
Rot. Bonds5

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one (PubChem CID 57340675) has the molecular formula C26H27F3N6OS and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one
PubChem CID57340675
Molecular FormulaC26H27F3N6OS
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)Sc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H27F3N6OS/c1-3-34-10-12-35(13-11-34)16-17-8-9-18(14-20(17)26(27,28)29)31-25-30-15-21-23(32-25)37-22-7-5-4-6-19(22)24(36)33(21)2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,30,31,32)
InChIKeySAIJXCASEBDSII-UHFFFAOYSA-N
XLogP5.12
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one (CID 57340675) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)Sc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one?
The InChIKey is SAIJXCASEBDSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6OS/c1-3-34-10-12-35(13-11-34)16-17-8-9-18(14-20(17)26(27,28)29)31-25-30-15-21-23(32-25)37-22-7-5-4-6-19(22)24(36)33(21)2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one has a molecular weight of 528.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 57340675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).