4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide

C21H25N5O2S — CID 118869609

IUPAC4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide
SMILESC[C@@H]1COCCN1c1cc(C2CCS(=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C21H25N5O2S/c1-14-13-28-9-8-26(14)19-12-17(15-4-10-29(27)11-5-15)16-2-6-22-21(20(16)24-19)18-3-7-23-25-18/h2-3,6-7,12,14-15H,4-5,8-11,13H2,1H3,(H,23,25)/t14-,15?,29?/m1/s1
InChIKeyROPCSAYESHEAEI-BAUDOJDNSA-N
MW411.53 g/mol
LogP2.87
Rot. Bonds3

About 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide

4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide (PubChem CID 118869609) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide.

Molecular Properties

Compound Name4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide
PubChem CID118869609
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide
SMILESC[C@@H]1COCCN1c1cc(C2CCS(=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C21H25N5O2S/c1-14-13-28-9-8-26(14)19-12-17(15-4-10-29(27)11-5-15)16-2-6-22-21(20(16)24-19)18-3-7-23-25-18/h2-3,6-7,12,14-15H,4-5,8-11,13H2,1H3,(H,23,25)/t14-,15?,29?/m1/s1
InChIKeyROPCSAYESHEAEI-BAUDOJDNSA-N
XLogP2.87
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide?
The IUPAC name of 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide (CID 118869609) is 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide.
What is the SMILES notation for 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide?
The canonical SMILES for 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide is C[C@@H]1COCCN1c1cc(C2CCS(=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1.
What is the InChIKey of 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide?
The InChIKey is ROPCSAYESHEAEI-BAUDOJDNSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-13-28-9-8-26(14)19-12-17(15-4-10-29(27)11-5-15)16-2-6-22-21(20(16)24-19)18-3-7-23-25-18/h2-3,6-7,12,14-15H,4-5,8-11,13H2,1H3,(H,23,25)/t14-,15?,29?/m1/s1.
What are the key properties of 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide?
4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide has a molecular weight of 411.53 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1-oxide is sourced from PubChem (CID 118869609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).