N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide

C17H20F2N2O2S — CID 167589020

IUPACN-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide
SMILESO=C(CC1Sc2ncccc2CC1=O)NCC1CCC(F)(F)CC1
InChIInChI=1S/C17H20F2N2O2S/c18-17(19)5-3-11(4-6-17)10-21-15(23)9-14-13(22)8-12-2-1-7-20-16(12)24-14/h1-2,7,11,14H,3-6,8-10H2,(H,21,23)
InChIKeyKYXKHPXUBBEIDR-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.00
Rot. Bonds4

About N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide

N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide (PubChem CID 167589020) has the molecular formula C17H20F2N2O2S and a molecular weight of 354.42 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide
PubChem CID167589020
Molecular FormulaC17H20F2N2O2S
Molecular Weight354.42 g/mol
Exact Mass354.12
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide
SMILESO=C(CC1Sc2ncccc2CC1=O)NCC1CCC(F)(F)CC1
InChIInChI=1S/C17H20F2N2O2S/c18-17(19)5-3-11(4-6-17)10-21-15(23)9-14-13(22)8-12-2-1-7-20-16(12)24-14/h1-2,7,11,14H,3-6,8-10H2,(H,21,23)
InChIKeyKYXKHPXUBBEIDR-UHFFFAOYSA-N
XLogP3.00
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide (CID 167589020) is N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide is O=C(CC1Sc2ncccc2CC1=O)NCC1CCC(F)(F)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide?
The InChIKey is KYXKHPXUBBEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2S/c18-17(19)5-3-11(4-6-17)10-21-15(23)9-14-13(22)8-12-2-1-7-20-16(12)24-14/h1-2,7,11,14H,3-6,8-10H2,(H,21,23).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide?
N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide has a molecular weight of 354.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-2-(3-oxo-4H-thiopyrano[2,3-b]pyridin-2-yl)acetamide is sourced from PubChem (CID 167589020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).