N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide

C20H27N3OS — CID 42900268

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
SMILESCc1cc(C)c(C#N)c(SC(C)C(=O)NC(C)C2CC3CCC2C3)n1
InChIInChI=1S/C20H27N3OS/c1-11-7-12(2)22-20(18(11)10-21)25-14(4)19(24)23-13(3)17-9-15-5-6-16(17)8-15/h7,13-17H,5-6,8-9H2,1-4H3,(H,23,24)
InChIKeyXMQIYVCNLMJDDP-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.99
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 42900268) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID42900268
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
SMILESCc1cc(C)c(C#N)c(SC(C)C(=O)NC(C)C2CC3CCC2C3)n1
InChIInChI=1S/C20H27N3OS/c1-11-7-12(2)22-20(18(11)10-21)25-14(4)19(24)23-13(3)17-9-15-5-6-16(17)8-15/h7,13-17H,5-6,8-9H2,1-4H3,(H,23,24)
InChIKeyXMQIYVCNLMJDDP-UHFFFAOYSA-N
XLogP3.99
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552292
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
CID 43028551
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
(2R)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 124772121
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N,N-dimethylpropanamide
CID 51209606
(2R)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 98679201
(2S)-2-(4-acetamidophenyl)sulfanyl-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 99846623
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98406344
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98408495
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 129419226
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46624921

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide (CID 42900268) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide is Cc1cc(C)c(C#N)c(SC(C)C(=O)NC(C)C2CC3CCC2C3)n1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is XMQIYVCNLMJDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-11-7-12(2)22-20(18(11)10-21)25-14(4)19(24)23-13(3)17-9-15-5-6-16(17)8-15/h7,13-17H,5-6,8-9H2,1-4H3,(H,23,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 357.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 42900268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).