2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide

C30H32N2O2S — CID 98299910

IUPAC2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide
SMILESC[C@@H](NC(=O)CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C30H32N2O2S/c1-20(26-18-21-15-16-23(26)17-21)31-29(33)19-35-28-14-8-6-12-25(28)30(34)32-27-13-7-5-11-24(27)22-9-3-2-4-10-22/h2-14,20-21,23,26H,15-19H2,1H3,(H,31,33)(H,32,34)/t20-,21+,23+,26-/m1/s1
InChIKeyLBMZWRNPCRGOQJ-ZJPWWDJASA-N
MW484.67 g/mol
LogP6.64
Rot. Bonds8

About 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide

2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide (PubChem CID 98299910) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide.

Molecular Properties

Compound Name2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide
PubChem CID98299910
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Name2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide
SMILESC[C@@H](NC(=O)CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C30H32N2O2S/c1-20(26-18-21-15-16-23(26)17-21)31-29(33)19-35-28-14-8-6-12-25(28)30(34)32-27-13-7-5-11-24(27)22-9-3-2-4-10-22/h2-14,20-21,23,26H,15-19H2,1H3,(H,31,33)(H,32,34)/t20-,21+,23+,26-/m1/s1
InChIKeyLBMZWRNPCRGOQJ-ZJPWWDJASA-N
XLogP6.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 98606862
2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 98301449
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4968211
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-phenylanilino)propanamide
CID 4966114
2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 98304234
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98306402
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98607059
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide?
The IUPAC name of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide (CID 98299910) is 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide.
What is the SMILES notation for 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide?
The canonical SMILES for 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide is C[C@@H](NC(=O)CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide?
The InChIKey is LBMZWRNPCRGOQJ-ZJPWWDJASA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-20(26-18-21-15-16-23(26)17-21)31-29(33)19-35-28-14-8-6-12-25(28)30(34)32-27-13-7-5-11-24(27)22-9-3-2-4-10-22/h2-14,20-21,23,26H,15-19H2,1H3,(H,31,33)(H,32,34)/t20-,21+,23+,26-/m1/s1.
What are the key properties of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide?
2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide has a molecular weight of 484.67 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(2-phenylphenyl)benzamide is sourced from PubChem (CID 98299910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).