4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide

C18H18N4O4S — CID 118868517

IUPAC4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1noc(-c2ccccc2)c1C1CC(c2nnc([C@H](O)CO)s2)C1
InChIInChI=1S/C18H18N4O4S/c19-16(25)14-13(15(26-22-14)9-4-2-1-3-5-9)10-6-11(7-10)17-20-21-18(27-17)12(24)8-23/h1-5,10-12,23-24H,6-8H2,(H2,19,25)/t10?,11?,12-/m1/s1
InChIKeyCUMBICQEBSYGCC-HTAVTVPLSA-N
MW386.43 g/mol
LogP1.98
Rot. Bonds6

About 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide

4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 118868517) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID118868517
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1noc(-c2ccccc2)c1C1CC(c2nnc([C@H](O)CO)s2)C1
InChIInChI=1S/C18H18N4O4S/c19-16(25)14-13(15(26-22-14)9-4-2-1-3-5-9)10-6-11(7-10)17-20-21-18(27-17)12(24)8-23/h1-5,10-12,23-24H,6-8H2,(H2,19,25)/t10?,11?,12-/m1/s1
InChIKeyCUMBICQEBSYGCC-HTAVTVPLSA-N
XLogP1.98
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 118868517) is 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide is NC(=O)c1noc(-c2ccccc2)c1C1CC(c2nnc([C@H](O)CO)s2)C1.
What is the InChIKey of 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is CUMBICQEBSYGCC-HTAVTVPLSA-N. The full InChI is InChI=1S/C18H18N4O4S/c19-16(25)14-13(15(26-22-14)9-4-2-1-3-5-9)10-6-11(7-10)17-20-21-18(27-17)12(24)8-23/h1-5,10-12,23-24H,6-8H2,(H2,19,25)/t10?,11?,12-/m1/s1.
What are the key properties of 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide?
4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(1R)-1,2-dihydroxyethyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118868517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).