6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide

C23H21N5OS — CID 25012349

IUPAC6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ncc2c(n1)N=C(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H21N5OS/c29-23(27-28-13-7-2-8-14-28)22-24-15-19-21(26-22)25-20(16-9-3-1-4-10-16)17-11-5-6-12-18(17)30-19/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,27,29)
InChIKeyUOUJSQWOYWUXLG-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.24
Rot. Bonds3

About 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide

6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide (PubChem CID 25012349) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide
PubChem CID25012349
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ncc2c(n1)N=C(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H21N5OS/c29-23(27-28-13-7-2-8-14-28)22-24-15-19-21(26-22)25-20(16-9-3-1-4-10-16)17-11-5-6-12-18(17)30-19/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,27,29)
InChIKeyUOUJSQWOYWUXLG-UHFFFAOYSA-N
XLogP4.24
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide (CID 25012349) is 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCC1)c1ncc2c(n1)N=C(c1ccccc1)c1ccccc1S2.
What is the InChIKey of 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UOUJSQWOYWUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c29-23(27-28-13-7-2-8-14-28)22-24-15-19-21(26-22)25-20(16-9-3-1-4-10-16)17-11-5-6-12-18(17)30-19/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,27,29).
What are the key properties of 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide?
6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 25012349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).