N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide

C14H20N4O2S — CID 98074776

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide
SMILESO=C(CN1[C@@H]2CC[C@@H]1c1snnc1C2)NC[C@@H]1CCCO1
InChIInChI=1S/C14H20N4O2S/c19-13(15-7-10-2-1-5-20-10)8-18-9-3-4-12(18)14-11(6-9)16-17-21-14/h9-10,12H,1-8H2,(H,15,19)/t9-,10+,12-/m1/s1
InChIKeyCZYWAASQEAFEDZ-JFGNBEQYSA-N
MW308.41 g/mol
LogP0.89
Rot. Bonds4

About N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide

N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide (PubChem CID 98074776) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide
PubChem CID98074776
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide
SMILESO=C(CN1[C@@H]2CC[C@@H]1c1snnc1C2)NC[C@@H]1CCCO1
InChIInChI=1S/C14H20N4O2S/c19-13(15-7-10-2-1-5-20-10)8-18-9-3-4-12(18)14-11(6-9)16-17-21-14/h9-10,12H,1-8H2,(H,15,19)/t9-,10+,12-/m1/s1
InChIKeyCZYWAASQEAFEDZ-JFGNBEQYSA-N
XLogP0.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide with MolForge

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
2-(4-hydroxypiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 27070171
2-[(2S)-2-methylpiperidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51980847
N-(oxolan-2-ylmethyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 60504183
2-(4-aminopyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92632010
2-chloro-N-(oxolan-2-ylmethyl)acetamide;hydrochloride
CID 143235594
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124756613
2-[4-(hydroxymethyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 62401850
2-(4-formylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 62655740
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 62016098

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide (CID 98074776) is N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide is O=C(CN1[C@@H]2CC[C@@H]1c1snnc1C2)NC[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide?
The InChIKey is CZYWAASQEAFEDZ-JFGNBEQYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c19-13(15-7-10-2-1-5-20-10)8-18-9-3-4-12(18)14-11(6-9)16-17-21-14/h9-10,12H,1-8H2,(H,15,19)/t9-,10+,12-/m1/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide has a molecular weight of 308.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-[(1R,8R)-3-thia-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl]acetamide is sourced from PubChem (CID 98074776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).