N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

C21H24F2N2O3S — CID 25160840

IUPACN-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1
InChIInChI=1S/C21H24F2N2O3S/c22-21(23)9-25(10-21)18(26)16-14-1-2-28-8-15(14)29-17(16)24-19(27)20-6-11-3-12(7-20)5-13(20)4-11/h11-13H,1-10H2,(H,24,27)
InChIKeyQBAHXZGQJNUJOJ-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.68
Rot. Bonds3

About N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 25160840) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID25160840
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1
InChIInChI=1S/C21H24F2N2O3S/c22-21(23)9-25(10-21)18(26)16-14-1-2-28-8-15(14)29-17(16)24-19(27)20-6-11-3-12(7-20)5-13(20)4-11/h11-13H,1-10H2,(H,24,27)
InChIKeyQBAHXZGQJNUJOJ-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 25160840) is N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1.
What is the InChIKey of N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is QBAHXZGQJNUJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c22-21(23)9-25(10-21)18(26)16-14-1-2-28-8-15(14)29-17(16)24-19(27)20-6-11-3-12(7-20)5-13(20)4-11/h11-13H,1-10H2,(H,24,27).
What are the key properties of N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 25160840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).