N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide

C20H23N5O4S2 — CID 20766586

IUPACN-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CCSc2nnc(C)s2)ccc1-c1cnco1
InChIInChI=1S/C20H23N5O4S2/c1-12-24-25-19(31-12)30-8-7-20(2,3)23-18(27)17(26)22-13-5-6-14(15(9-13)28-4)16-10-21-11-29-16/h5-6,9-11H,7-8H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyDIBFYJSUCSAXJW-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.53
Rot. Bonds8

About N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide

N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide (PubChem CID 20766586) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide
PubChem CID20766586
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC NameN-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CCSc2nnc(C)s2)ccc1-c1cnco1
InChIInChI=1S/C20H23N5O4S2/c1-12-24-25-19(31-12)30-8-7-20(2,3)23-18(27)17(26)22-13-5-6-14(15(9-13)28-4)16-10-21-11-29-16/h5-6,9-11H,7-8H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyDIBFYJSUCSAXJW-UHFFFAOYSA-N
XLogP3.53
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide?
The IUPAC name of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide (CID 20766586) is N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide.
What is the SMILES notation for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide?
The canonical SMILES for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide is COc1cc(NC(=O)C(=O)NC(C)(C)CCSc2nnc(C)s2)ccc1-c1cnco1.
What is the InChIKey of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide?
The InChIKey is DIBFYJSUCSAXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-12-24-25-19(31-12)30-8-7-20(2,3)23-18(27)17(26)22-13-5-6-14(15(9-13)28-4)16-10-21-11-29-16/h5-6,9-11H,7-8H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide?
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide has a molecular weight of 461.57 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide is sourced from PubChem (CID 20766586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).