[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone

C18H22N2O2S — CID 95174920

IUPAC[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
SMILESCOCc1nc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cs1
InChIInChI=1S/C18H22N2O2S/c1-22-12-17-19-16(13-23-17)18(21)20-10-5-8-15(9-11-20)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3/t15-/m1/s1
InChIKeyWKDNENIXUZWNRN-OAHLLOKOSA-N
MW330.45 g/mol
LogP3.70
Rot. Bonds4

About [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone

[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone (PubChem CID 95174920) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
PubChem CID95174920
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
SMILESCOCc1nc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cs1
InChIInChI=1S/C18H22N2O2S/c1-22-12-17-19-16(13-23-17)18(21)20-10-5-8-15(9-11-20)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3/t15-/m1/s1
InChIKeyWKDNENIXUZWNRN-OAHLLOKOSA-N
XLogP3.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-ethylphenyl)pyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 136544722
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate
CID 95174970
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 120745179
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 96500660
(2S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365625
[(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 97339722
1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 48578478
[2-(methoxymethyl)-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 48571475
[2-(methoxymethyl)-1,3-thiazol-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47426042
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 95978658
[4-(3-methoxyphenyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166204481

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone?
The IUPAC name of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone (CID 95174920) is [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone.
What is the SMILES notation for [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone?
The canonical SMILES for [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone is COCc1nc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cs1.
What is the InChIKey of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone?
The InChIKey is WKDNENIXUZWNRN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-22-12-17-19-16(13-23-17)18(21)20-10-5-8-15(9-11-20)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3/t15-/m1/s1.
What are the key properties of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone?
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone has a molecular weight of 330.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone is sourced from PubChem (CID 95174920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).