4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C20H16N4O2S — CID 118373526

IUPAC4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1c(C(=O)NCc2cncnc2)ccc2c1NC(=O)c1ccccc1S2
InChIInChI=1S/C20H16N4O2S/c1-12-14(19(25)23-10-13-8-21-11-22-9-13)6-7-17-18(12)24-20(26)15-4-2-3-5-16(15)27-17/h2-9,11H,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyFAIVMIYJLOWUDN-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.43
Rot. Bonds3

About 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373526) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373526
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1c(C(=O)NCc2cncnc2)ccc2c1NC(=O)c1ccccc1S2
InChIInChI=1S/C20H16N4O2S/c1-12-14(19(25)23-10-13-8-21-11-22-9-13)6-7-17-18(12)24-20(26)15-4-2-3-5-16(15)27-17/h2-9,11H,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyFAIVMIYJLOWUDN-UHFFFAOYSA-N
XLogP3.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 118373646
N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277424
4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719674
N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719386
lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate
CID 160532648
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719354
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373214
N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 166957498
ethenyl N-methyl-4-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]pyrazole-1-carboximidothioate
CID 142306321
4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 110852055

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373526) is 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1c(C(=O)NCc2cncnc2)ccc2c1NC(=O)c1ccccc1S2.
What is the InChIKey of 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FAIVMIYJLOWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-12-14(19(25)23-10-13-8-21-11-22-9-13)6-7-17-18(12)24-20(26)15-4-2-3-5-16(15)27-17/h2-9,11H,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).