(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide

C20H28N2O2S — CID 98406344

IUPAC(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
SMILESCC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C20H28N2O2S/c1-12(19-11-15-4-5-16(19)10-15)21-20(24)13(2)25-18-8-6-17(7-9-18)22-14(3)23/h6-9,12-13,15-16,19H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,23)/t12-,13+,15+,16+,19-/m0/s1
InChIKeyJQTHEVSJBRFWGI-RNIZTFPLSA-N
MW360.52 g/mol
LogP4.07
Rot. Bonds6

About (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide

(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide (PubChem CID 98406344) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
PubChem CID98406344
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
SMILESCC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C20H28N2O2S/c1-12(19-11-15-4-5-16(19)10-15)21-20(24)13(2)25-18-8-6-17(7-9-18)22-14(3)23/h6-9,12-13,15-16,19H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,23)/t12-,13+,15+,16+,19-/m0/s1
InChIKeyJQTHEVSJBRFWGI-RNIZTFPLSA-N
XLogP4.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-acetamidophenyl)sulfanyl-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 99846623
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
(2R)-2-(4-acetamidoanilino)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98613619
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(carbamoylamino)benzamide
CID 78789513
(2S)-2-(4-acetamidophenyl)sulfanyl-N-cyclopentylpropanamide
CID 2423355
2-(4-acetamidophenyl)sulfanyl-N-(2-amino-1-cyclopropylethyl)propanamide
CID 119615568
4-benzamido-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 46561078
[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 98390886
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 129419226
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98408495
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228228

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The IUPAC name of (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide (CID 98406344) is (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide is CC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
The InChIKey is JQTHEVSJBRFWGI-RNIZTFPLSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-12(19-11-15-4-5-16(19)10-15)21-20(24)13(2)25-18-8-6-17(7-9-18)22-14(3)23/h6-9,12-13,15-16,19H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,23)/t12-,13+,15+,16+,19-/m0/s1.
What are the key properties of (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide?
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide has a molecular weight of 360.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide is sourced from PubChem (CID 98406344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).