(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C18H22N2O3S — CID 95712781

IUPAC(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C18H22N2O3S/c21-13-18(23)7-4-9-20(10-8-18)17(22)15-12-24-16(19-15)11-14-5-2-1-3-6-14/h1-3,5-6,12,21,23H,4,7-11,13H2/t18-/m0/s1
InChIKeyARFOMJKPAMXVLH-SFHVURJKSA-N
MW346.45 g/mol
LogP2.08
Rot. Bonds4

About (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 95712781) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID95712781
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C18H22N2O3S/c21-13-18(23)7-4-9-20(10-8-18)17(22)15-12-24-16(19-15)11-14-5-2-1-3-6-14/h1-3,5-6,12,21,23H,4,7-11,13H2/t18-/m0/s1
InChIKeyARFOMJKPAMXVLH-SFHVURJKSA-N
XLogP2.08
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56919195
(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 56745375
(2-benzyl-1,3-thiazol-4-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone;hydrochloride
CID 154889666
(2-benzyl-1,3-thiazol-4-yl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 55986034
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133115875
(3aS,6aR)-2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683636
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 95712781) is (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@](O)(CO)CC1.
What is the InChIKey of (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is ARFOMJKPAMXVLH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-13-18(23)7-4-9-20(10-8-18)17(22)15-12-24-16(19-15)11-14-5-2-1-3-6-14/h1-3,5-6,12,21,23H,4,7-11,13H2/t18-/m0/s1.
What are the key properties of (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 346.45 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 95712781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).