2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C27H34N2O4S — CID 98304234

IUPAC2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C27H34N2O4S/c1-17(22-13-18-8-10-20(22)12-18)29-26(30)16-34-25-7-5-4-6-21(25)27(31)28-15-19-9-11-23(32-2)24(14-19)33-3/h4-7,9,11,14,17-18,20,22H,8,10,12-13,15-16H2,1-3H3,(H,28,31)(H,29,30)/t17-,18+,20+,22-/m1/s1
InChIKeyOOKZYNBMMOYYGJ-YSNWRPKNSA-N
MW482.65 g/mol
LogP4.67
Rot. Bonds10

About 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide

2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 98304234) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 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-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID98304234
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C27H34N2O4S/c1-17(22-13-18-8-10-20(22)12-18)29-26(30)16-34-25-7-5-4-6-21(25)27(31)28-15-19-9-11-23(32-2)24(14-19)33-3/h4-7,9,11,14,17-18,20,22H,8,10,12-13,15-16H2,1-3H3,(H,28,31)(H,29,30)/t17-,18+,20+,22-/m1/s1
InChIKeyOOKZYNBMMOYYGJ-YSNWRPKNSA-N
XLogP4.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide with MolForge

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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
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 46449850
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308503
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782384
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 129376495
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98399064
N-[(6-methoxynaphthalen-2-yl)methyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 41257208
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
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628261

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-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 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) is 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]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-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccccc2SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC.
What is the InChIKey of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is OOKZYNBMMOYYGJ-YSNWRPKNSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-17(22-13-18-8-10-20(22)12-18)29-26(30)16-34-25-7-5-4-6-21(25)27(31)28-15-19-9-11-23(32-2)24(14-19)33-3/h4-7,9,11,14,17-18,20,22H,8,10,12-13,15-16H2,1-3H3,(H,28,31)(H,29,30)/t17-,18+,20+,22-/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-[(3,4-dimethoxyphenyl)methyl]benzamide?
2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 482.65 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 98304234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).