N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

C18H19N5O3 — CID 124750452

IUPACN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
SMILESCC1(C)C[C@H](NC(=O)COc2ccc3nncn3n2)c2ccccc2O1
InChIInChI=1S/C18H19N5O3/c1-18(2)9-13(12-5-3-4-6-14(12)26-18)20-16(24)10-25-17-8-7-15-21-19-11-23(15)22-17/h3-8,11,13H,9-10H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyCTYGCPKKYRPSCD-ZDUSSCGKSA-N
MW353.38 g/mol
LogP1.92
Rot. Bonds4

About N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide (PubChem CID 124750452) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
PubChem CID124750452
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
SMILESCC1(C)C[C@H](NC(=O)COc2ccc3nncn3n2)c2ccccc2O1
InChIInChI=1S/C18H19N5O3/c1-18(2)9-13(12-5-3-4-6-14(12)26-18)20-16(24)10-25-17-8-7-15-21-19-11-23(15)22-17/h3-8,11,13H,9-10H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyCTYGCPKKYRPSCD-ZDUSSCGKSA-N
XLogP1.92
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromophenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132659156
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-fluorophenoxy)acetamide
CID 132651349
2-(4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655030
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758263
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100670206
2-(2-bromo-4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132673742
N-[1-(oxan-4-yl)piperidin-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
CID 91766013
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]oxyacetamide
CID 112673304
2-(2-methylphenoxy)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132651952
2-(2-methylphenoxy)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 99993350
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132655809
2-(2-methoxyphenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132653577

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
The IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide (CID 124750452) is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
The canonical SMILES for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide is CC1(C)C[C@H](NC(=O)COc2ccc3nncn3n2)c2ccccc2O1.
What is the InChIKey of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
The InChIKey is CTYGCPKKYRPSCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-18(2)9-13(12-5-3-4-6-14(12)26-18)20-16(24)10-25-17-8-7-15-21-19-11-23(15)22-17/h3-8,11,13H,9-10H2,1-2H3,(H,20,24)/t13-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide has a molecular weight of 353.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide is sourced from PubChem (CID 124750452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).