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

C24H23N3O6S — CID 78150443

IUPACN-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ncsc1CN1C(=O)COC(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)C1CO
InChIInChI=1S/C24H23N3O6S/c1-14-21(34-12-25-14)9-27-18(10-28)23(31-11-22(27)29)15-2-5-17(6-3-15)26-24(30)16-4-7-19-20(8-16)33-13-32-19/h2-8,12,18,23,28H,9-11,13H2,1H3,(H,26,30)
InChIKeyKFQBHJMNXCHELX-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.89
Rot. Bonds6

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

N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 78150443) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID78150443
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC NameN-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ncsc1CN1C(=O)COC(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)C1CO
InChIInChI=1S/C24H23N3O6S/c1-14-21(34-12-25-14)9-27-18(10-28)23(31-11-22(27)29)15-2-5-17(6-3-15)26-24(30)16-4-7-19-20(8-16)33-13-32-19/h2-8,12,18,23,28H,9-11,13H2,1H3,(H,26,30)
InChIKeyKFQBHJMNXCHELX-UHFFFAOYSA-N
XLogP2.89
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 78150443) is N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ncsc1CN1C(=O)COC(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)C1CO.
What is the InChIKey of N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KFQBHJMNXCHELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-14-21(34-12-25-14)9-27-18(10-28)23(31-11-22(27)29)15-2-5-17(6-3-15)26-24(30)16-4-7-19-20(8-16)33-13-32-19/h2-8,12,18,23,28H,9-11,13H2,1H3,(H,26,30).
What are the key properties of N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 78150443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).