5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one

C29H26ClN3O5S — CID 46084039

IUPAC5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=C(c1csc(-c2ccc3c(c2)CCO3)n1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1
InChIInChI=1S/C29H26ClN3O5S/c30-23-4-2-1-3-21(23)16-38-27-17-37-22(14-25(27)34)15-32-8-10-33(11-9-32)29(35)24-18-39-28(31-24)20-5-6-26-19(13-20)7-12-36-26/h1-6,13-14,17-18H,7-12,15-16H2
InChIKeyGXHUNHZFVJEYIK-UHFFFAOYSA-N
MW564.06 g/mol
LogP4.89
Rot. Bonds7

About 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one

5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46084039) has the molecular formula C29H26ClN3O5S and a molecular weight of 564.06 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID46084039
Molecular FormulaC29H26ClN3O5S
Molecular Weight564.06 g/mol
Exact Mass563.13
IUPAC Name5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=C(c1csc(-c2ccc3c(c2)CCO3)n1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1
InChIInChI=1S/C29H26ClN3O5S/c30-23-4-2-1-3-21(23)16-38-27-17-37-22(14-25(27)34)15-32-8-10-33(11-9-32)29(35)24-18-39-28(31-24)20-5-6-26-19(13-20)7-12-36-26/h1-6,13-14,17-18H,7-12,15-16H2
InChIKeyGXHUNHZFVJEYIK-UHFFFAOYSA-N
XLogP4.89
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 92760992
5-[(2-chlorophenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084044
5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92761669
2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 46084049
3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 5102762
[2-[3-[(2-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 46165575
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
CID 141437755
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 37321234
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 91642507
[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 46165072

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one (CID 46084039) is 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one is O=C(c1csc(-c2ccc3c(c2)CCO3)n1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1.
What is the InChIKey of 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is GXHUNHZFVJEYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5S/c30-23-4-2-1-3-21(23)16-38-27-17-37-22(14-25(27)34)15-32-8-10-33(11-9-32)29(35)24-18-39-28(31-24)20-5-6-26-19(13-20)7-12-36-26/h1-6,13-14,17-18H,7-12,15-16H2.
What are the key properties of 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 564.06 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46084039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).