N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

C25H29N3OS — CID 11918014

IUPACN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCc1cc(-c2csc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H29N3OS/c1-16-10-22(17(2)28(16)14-18-6-4-3-5-7-18)23-15-30-25(26-23)27-24(29)13-21-12-19-8-9-20(21)11-19/h3-7,10,15,19-21H,8-9,11-14H2,1-2H3,(H,26,27,29)/t19-,20+,21-/m0/s1
InChIKeyXGPRTGPNMMSXEG-HBMCJLEFSA-N
MW419.59 g/mol
LogP6.04
Rot. Bonds6

About N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 11918014) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID11918014
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCc1cc(-c2csc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H29N3OS/c1-16-10-22(17(2)28(16)14-18-6-4-3-5-7-18)23-15-30-25(26-23)27-24(29)13-21-12-19-8-9-20(21)11-19/h3-7,10,15,19-21H,8-9,11-14H2,1-2H3,(H,26,27,29)/t19-,20+,21-/m0/s1
InChIKeyXGPRTGPNMMSXEG-HBMCJLEFSA-N
XLogP6.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 11919388
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 18556899
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 18556954
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
CID 2451829
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 19335808
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 2452631
2-(2-bicyclo[2.2.1]heptanyl)-N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]acetamide
CID 64545243
2-(2-bicyclo[2.2.1]heptanyl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 18127329
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2543945
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98596396
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 4831332
4-[2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 98785729

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 11918014) is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is Cc1cc(-c2csc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)n2)c(C)n1Cc1ccccc1.
What is the InChIKey of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is XGPRTGPNMMSXEG-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-16-10-22(17(2)28(16)14-18-6-4-3-5-7-18)23-15-30-25(26-23)27-24(29)13-21-12-19-8-9-20(21)11-19/h3-7,10,15,19-21H,8-9,11-14H2,1-2H3,(H,26,27,29)/t19-,20+,21-/m0/s1.
What are the key properties of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 419.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 11918014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).