(3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone

C18H19FN2O3S2 — CID 45180426

IUPAC(3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)c3csc(SC)n3)C2)cc1F
InChIInChI=1S/C18H19FN2O3S2/c1-24-15-6-5-11(8-13(15)19)16(22)12-4-3-7-21(9-12)17(23)14-10-26-18(20-14)25-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyHMASHGFEIJCDKE-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.75
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone

(3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone (PubChem CID 45180426) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone
PubChem CID45180426
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC Name(3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)c3csc(SC)n3)C2)cc1F
InChIInChI=1S/C18H19FN2O3S2/c1-24-15-6-5-11(8-13(15)19)16(22)12-4-3-7-21(9-12)17(23)14-10-26-18(20-14)25-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyHMASHGFEIJCDKE-UHFFFAOYSA-N
XLogP3.75
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Methoxybenzyl)-1,3-thiazol-4-yl](piperidino)methanone
CID 1472641
(3-Isopropoxyphenyl){1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methanone
CID 24820095
[2-(4-Methoxybenzyl)-1,3-thiazol-4-yl](morpholino)methanone
CID 1472612
(4-Methoxy-3,5-dimethylphenyl){1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methanone
CID 24790856
2-Fluoro-N-({2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-(2-methylpropyl)benzamide
CID 46009267
4-fluoro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 168271789
3-fluoro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 168274263
2,6-difluoro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 168296413
Ethyl 4-(4-methoxybenzyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinecarboxylate
CID 16190545
N-[(2,6-difluorophenyl)methyl]-2-(2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,3-thiazol-4-yl)acetamide
CID 25284497
(m-Fluorophenyl)(4-{[4-(p-methoxyphenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)methanone
CID 29698476
(3,4-Difluorophenyl)(4-{[4-(p-methoxyphenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)methanone
CID 29698481

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone (CID 45180426) is (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone is COc1ccc(C(=O)C2CCCN(C(=O)c3csc(SC)n3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone?
The InChIKey is HMASHGFEIJCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-24-15-6-5-11(8-13(15)19)16(22)12-4-3-7-21(9-12)17(23)14-10-26-18(20-14)25-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone has a molecular weight of 394.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 45180426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).