2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C19H22N4O2S — CID 3687176

IUPAC2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H22N4O2S/c1-3-16(18(24)22-17-9-12(2)25-23-17)26-19-14(11-20)10-13-7-5-4-6-8-15(13)21-19/h9-10,16H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyLFHGPHYWQUWCNM-UHFFFAOYSA-N
MW370.48 g/mol
LogP4.03
Rot. Bonds5

About 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 3687176) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID3687176
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H22N4O2S/c1-3-16(18(24)22-17-9-12(2)25-23-17)26-19-14(11-20)10-13-7-5-4-6-8-15(13)21-19/h9-10,16H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyLFHGPHYWQUWCNM-UHFFFAOYSA-N
XLogP4.03
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 3687176) is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is LFHGPHYWQUWCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-16(18(24)22-17-9-12(2)25-23-17)26-19-14(11-20)10-13-7-5-4-6-8-15(13)21-19/h9-10,16H,3-8H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 370.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 3687176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).