2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C18H22FN3O3S — CID 43996430

IUPAC2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C18H22FN3O3S/c19-14-5-3-13(4-6-14)9-22-10-15(11-23)21-18(22)26-12-17(24)20-8-16-2-1-7-25-16/h3-6,10,16,23H,1-2,7-9,11-12H2,(H,20,24)
InChIKeyBKLWGJNQUAGZPT-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.95
Rot. Bonds8

About 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 43996430) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID43996430
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C18H22FN3O3S/c19-14-5-3-13(4-6-14)9-22-10-15(11-23)21-18(22)26-12-17(24)20-8-16-2-1-7-25-16/h3-6,10,16,23H,1-2,7-9,11-12H2,(H,20,24)
InChIKeyBKLWGJNQUAGZPT-UHFFFAOYSA-N
XLogP1.95
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7621333
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7621960
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996436
4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 22589729
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 16899812
2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51467200
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2155387
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3226702
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
2-[[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41239088
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 43996430) is 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc(CO)cn1Cc1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is BKLWGJNQUAGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c19-14-5-3-13(4-6-14)9-22-10-15(11-23)21-18(22)26-12-17(24)20-8-16-2-1-7-25-16/h3-6,10,16,23H,1-2,7-9,11-12H2,(H,20,24).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 379.46 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 43996430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).