N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide

C18H17N3O3S — CID 159012659

IUPACN-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCc1scnc1C(=O)CCCNC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H17N3O3S/c1-12-17(20-11-25-12)15(22)8-5-9-19-18(23)14-10-16(24-21-14)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,19,23)
InChIKeyXNEOEPAVHRSSHC-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.50
Rot. Bonds7

About N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 159012659) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID159012659
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCc1scnc1C(=O)CCCNC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H17N3O3S/c1-12-17(20-11-25-12)15(22)8-5-9-19-18(23)14-10-16(24-21-14)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,19,23)
InChIKeyXNEOEPAVHRSSHC-UHFFFAOYSA-N
XLogP3.50
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 159012659) is N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide is Cc1scnc1C(=O)CCCNC(=O)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is XNEOEPAVHRSSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12-17(20-11-25-12)15(22)8-5-9-19-18(23)14-10-16(24-21-14)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,19,23).
What are the key properties of N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-1,3-thiazol-4-yl)-4-oxobutyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 159012659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).