2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C20H23N5O3S2 — CID 2964834

IUPAC2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C20H23N5O3S2/c1-20(2)9-13-14(10-21)18(30-12-16(26)23-19-22-3-8-29-19)24-17(15(13)11-28-20)25-4-6-27-7-5-25/h3,8H,4-7,9,11-12H2,1-2H3,(H,22,23,26)
InChIKeyUYFYGUSOHAHLKB-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.83
Rot. Bonds5

About 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2964834) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2964834
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C20H23N5O3S2/c1-20(2)9-13-14(10-21)18(30-12-16(26)23-19-22-3-8-29-19)24-17(15(13)11-28-20)25-4-6-27-7-5-25/h3,8H,4-7,9,11-12H2,1-2H3,(H,22,23,26)
InChIKeyUYFYGUSOHAHLKB-UHFFFAOYSA-N
XLogP2.83
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2964834) is 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CC1(C)Cc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UYFYGUSOHAHLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-20(2)9-13-14(10-21)18(30-12-16(26)23-19-22-3-8-29-19)24-17(15(13)11-28-20)25-4-6-27-7-5-25/h3,8H,4-7,9,11-12H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2964834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).