2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide

C19H19N3O5S — CID 39040573

IUPAC2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1c(C)c2ccc(OCC(=O)Nc3nnc([C@@H]4CCCO4)s3)cc2oc1=O
InChIInChI=1S/C19H19N3O5S/c1-10-11(2)18(24)27-15-8-12(5-6-13(10)15)26-9-16(23)20-19-22-21-17(28-19)14-4-3-7-25-14/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,22,23)/t14-/m0/s1
InChIKeyCFTRYXJYDYLWCA-AWEZNQCLSA-N
MW401.44 g/mol
LogP3.13
Rot. Bonds5

About 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 39040573) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID39040573
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1c(C)c2ccc(OCC(=O)Nc3nnc([C@@H]4CCCO4)s3)cc2oc1=O
InChIInChI=1S/C19H19N3O5S/c1-10-11(2)18(24)27-15-8-12(5-6-13(10)15)26-9-16(23)20-19-22-21-17(28-19)14-4-3-7-25-14/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,22,23)/t14-/m0/s1
InChIKeyCFTRYXJYDYLWCA-AWEZNQCLSA-N
XLogP3.13
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 42655892
2-(4-ethoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178932
2-(4-ethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178444
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178929
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 18103435
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 52899161
2-(2-bromophenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178796
3-(4-methoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19221058
3-methyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 16876533
3-methyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 42335736
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 19183928
4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 39040742

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 39040573) is 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1c(C)c2ccc(OCC(=O)Nc3nnc([C@@H]4CCCO4)s3)cc2oc1=O.
What is the InChIKey of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is CFTRYXJYDYLWCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10-11(2)18(24)27-15-8-12(5-6-13(10)15)26-9-16(23)20-19-22-21-17(28-19)14-4-3-7-25-14/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,22,23)/t14-/m0/s1.
What are the key properties of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 39040573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).