N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide

C15H15N3O4S — CID 96558451

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide
SMILESCOCc1nnc(NC(=O)C[C@@H]2CC(=O)Oc3ccccc32)s1
InChIInChI=1S/C15H15N3O4S/c1-21-8-13-17-18-15(23-13)16-12(19)6-9-7-14(20)22-11-5-3-2-4-10(9)11/h2-5,9H,6-8H2,1H3,(H,16,18,19)/t9-/m1/s1
InChIKeyUZXDPKUMBNTOGZ-SECBINFHSA-N
MW333.37 g/mol
LogP2.11
Rot. Bonds5

About N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide (PubChem CID 96558451) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide
PubChem CID96558451
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide
SMILESCOCc1nnc(NC(=O)C[C@@H]2CC(=O)Oc3ccccc32)s1
InChIInChI=1S/C15H15N3O4S/c1-21-8-13-17-18-15(23-13)16-12(19)6-9-7-14(20)22-11-5-3-2-4-10(9)11/h2-5,9H,6-8H2,1H3,(H,16,18,19)/t9-/m1/s1
InChIKeyUZXDPKUMBNTOGZ-SECBINFHSA-N
XLogP2.11
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide (CID 96558451) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide is COCc1nnc(NC(=O)C[C@@H]2CC(=O)Oc3ccccc32)s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide?
The InChIKey is UZXDPKUMBNTOGZ-SECBINFHSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-21-8-13-17-18-15(23-13)16-12(19)6-9-7-14(20)22-11-5-3-2-4-10(9)11/h2-5,9H,6-8H2,1H3,(H,16,18,19)/t9-/m1/s1.
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide has a molecular weight of 333.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide is sourced from PubChem (CID 96558451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).