N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide

C18H21N3O2S — CID 47057294

IUPACN-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H21N3O2S/c22-16(13-24-17-19-9-4-10-20-17)21-14-18(7-11-23-12-8-18)15-5-2-1-3-6-15/h1-6,9-10H,7-8,11-14H2,(H,21,22)
InChIKeyLJRBRONYPSONKY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.43
Rot. Bonds6

About N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 47057294) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID47057294
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H21N3O2S/c22-16(13-24-17-19-9-4-10-20-17)21-14-18(7-11-23-12-8-18)15-5-2-1-3-6-15/h1-6,9-10H,7-8,11-14H2,(H,21,22)
InChIKeyLJRBRONYPSONKY-UHFFFAOYSA-N
XLogP2.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 47057306
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55866052
N-[(1-phenylcyclopentyl)methyl]-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 86964804
2-(1-hydroxycyclopentyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 111430576
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 95933084
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55847075
4-amino-N-[(4-phenyloxan-4-yl)methyl]pentanamide
CID 120560576
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
1-amino-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 119293535

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 47057294) is N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is LJRBRONYPSONKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-16(13-24-17-19-9-4-10-20-17)21-14-18(7-11-23-12-8-18)15-5-2-1-3-6-15/h1-6,9-10H,7-8,11-14H2,(H,21,22).
What are the key properties of N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 343.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 47057294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).