2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H26N4O3S — CID 169411366

IUPAC2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(CC(=O)NCc3cccs3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H26N4O3S/c1-14(26)22-10-19-16-8-15(18-5-2-6-21(28)25(18)19)11-24(12-16)13-20(27)23-9-17-4-3-7-29-17/h2-7,15-16,19H,8-13H2,1H3,(H,22,26)(H,23,27)/t15-,16+,19+/m1/s1
InChIKeyNFUSNCLKRJRYFP-GJYPPUQNSA-N
MW414.53 g/mol
LogP1.32
Rot. Bonds6

About 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 169411366) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID169411366
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(CC(=O)NCc3cccs3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H26N4O3S/c1-14(26)22-10-19-16-8-15(18-5-2-6-21(28)25(18)19)11-24(12-16)13-20(27)23-9-17-4-3-7-29-17/h2-7,15-16,19H,8-13H2,1H3,(H,22,26)(H,23,27)/t15-,16+,19+/m1/s1
InChIKeyNFUSNCLKRJRYFP-GJYPPUQNSA-N
XLogP1.32
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 172656051
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
N-[[(1R,8R,9S)-11-(2-cyanobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169416693
(1S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992191
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9248959
3-acetamido-N-(thiophen-2-ylmethyl)propanamide
CID 47099194
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259
N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride
CID 171712977
2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 96535726
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 114779811

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 169411366) is 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(CC(=O)NCc3cccs3)C2)c2cccc(=O)n21.
What is the InChIKey of 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NFUSNCLKRJRYFP-GJYPPUQNSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14(26)22-10-19-16-8-15(18-5-2-6-21(28)25(18)19)11-24(12-16)13-20(27)23-9-17-4-3-7-29-17/h2-7,15-16,19H,8-13H2,1H3,(H,22,26)(H,23,27)/t15-,16+,19+/m1/s1.
What are the key properties of 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 169411366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).