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

C22H22N4O4S — CID 71693395

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide
SMILESCc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccnc3)cc2)[C@H]1CO
InChIInChI=1S/C22H22N4O4S/c1-14-19(31-13-24-14)10-26-18(11-27)21(30-12-20(26)28)15-4-6-17(7-5-15)25-22(29)16-3-2-8-23-9-16/h2-9,13,18,21,27H,10-12H2,1H3,(H,25,29)/t18-,21-/m1/s1
InChIKeyFUUKGOAHXMNSPY-WIYYLYMNSA-N
MW438.51 g/mol
LogP2.56
Rot. Bonds6

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

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 71693395) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide
PubChem CID71693395
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide
SMILESCc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccnc3)cc2)[C@H]1CO
InChIInChI=1S/C22H22N4O4S/c1-14-19(31-13-24-14)10-26-18(11-27)21(30-12-20(26)28)15-4-6-17(7-5-15)25-22(29)16-3-2-8-23-9-16/h2-9,13,18,21,27H,10-12H2,1H3,(H,25,29)/t18-,21-/m1/s1
InChIKeyFUUKGOAHXMNSPY-WIYYLYMNSA-N
XLogP2.56
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide (CID 71693395) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide is Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccnc3)cc2)[C@H]1CO.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is FUUKGOAHXMNSPY-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14-19(31-13-24-14)10-26-18(11-27)21(30-12-20(26)28)15-4-6-17(7-5-15)25-22(29)16-3-2-8-23-9-16/h2-9,13,18,21,27H,10-12H2,1H3,(H,25,29)/t18-,21-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 71693395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).