3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide

C24H22N4O4S — CID 78150445

IUPAC3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
SMILESCc1ncsc1CN1C(=O)COC(c2ccc(NC(=O)c3cccc(C#N)c3)cc2)C1CO
InChIInChI=1S/C24H22N4O4S/c1-15-21(33-14-26-15)11-28-20(12-29)23(32-13-22(28)30)17-5-7-19(8-6-17)27-24(31)18-4-2-3-16(9-18)10-25/h2-9,14,20,23,29H,11-13H2,1H3,(H,27,31)
InChIKeyQAXLJCCZGDJICR-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.04
Rot. Bonds6

About 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide

3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide (PubChem CID 78150445) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
PubChem CID78150445
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
SMILESCc1ncsc1CN1C(=O)COC(c2ccc(NC(=O)c3cccc(C#N)c3)cc2)C1CO
InChIInChI=1S/C24H22N4O4S/c1-15-21(33-14-26-15)11-28-20(12-29)23(32-13-22(28)30)17-5-7-19(8-6-17)27-24(31)18-4-2-3-16(9-18)10-25/h2-9,14,20,23,29H,11-13H2,1H3,(H,27,31)
InChIKeyQAXLJCCZGDJICR-UHFFFAOYSA-N
XLogP3.04
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The IUPAC name of 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide (CID 78150445) is 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide is Cc1ncsc1CN1C(=O)COC(c2ccc(NC(=O)c3cccc(C#N)c3)cc2)C1CO.
What is the InChIKey of 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The InChIKey is QAXLJCCZGDJICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-15-21(33-14-26-15)11-28-20(12-29)23(32-13-22(28)30)17-5-7-19(8-6-17)27-24(31)18-4-2-3-16(9-18)10-25/h2-9,14,20,23,29H,11-13H2,1H3,(H,27,31).
What are the key properties of 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide has a molecular weight of 462.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide is sourced from PubChem (CID 78150445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).