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

C16H18N2O3S — CID 111486579

IUPACN-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1(O)CCSCC1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C16H18N2O3S/c19-15(17-11-16(20)6-8-22-9-7-16)13-10-14(21-18-13)12-4-2-1-3-5-12/h1-5,10,20H,6-9,11H2,(H,17,19)
InChIKeyDEEONKJWRJVZRN-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.33
Rot. Bonds4

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

N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 111486579) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID111486579
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1(O)CCSCC1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C16H18N2O3S/c19-15(17-11-16(20)6-8-22-9-7-16)13-10-14(21-18-13)12-4-2-1-3-5-12/h1-5,10,20H,6-9,11H2,(H,17,19)
InChIKeyDEEONKJWRJVZRN-UHFFFAOYSA-N
XLogP2.33
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 71788624
N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95718758
1-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544037
N-[(1-hydroxycyclobutyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 111445679
1-[(1-hydroxycyclopentyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 111104199
N-[(1-hydroxycycloheptyl)methyl]-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 111538994
N-[(1-aminocyclobutyl)methyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 155820442
N-[(2-methoxy-2-adamantyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 72719721
5-phenyl-N-(3-phenylprop-2-ynyl)-1,2-oxazole-3-carboxamide
CID 24669082
N-(cyclobutylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 33379552
5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 111597382
N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 120859066

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 111486579) is N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide is O=C(NCC1(O)CCSCC1)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is DEEONKJWRJVZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15(17-11-16(20)6-8-22-9-7-16)13-10-14(21-18-13)12-4-2-1-3-5-12/h1-5,10,20H,6-9,11H2,(H,17,19).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 111486579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).