[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C21H20ClN3O3S2 — CID 55976105

IUPAC[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3csc(COc4ccc(Cl)cc4)n3)CC2)s1
InChIInChI=1S/C21H20ClN3O3S2/c1-14-2-7-18(30-14)21(27)25-10-8-24(9-11-25)20(26)17-13-29-19(23-17)12-28-16-5-3-15(22)4-6-16/h2-7,13H,8-12H2,1H3
InChIKeyNZMQKOPOFBCNNP-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.34
Rot. Bonds5

About [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 55976105) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID55976105
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3csc(COc4ccc(Cl)cc4)n3)CC2)s1
InChIInChI=1S/C21H20ClN3O3S2/c1-14-2-7-18(30-14)21(27)25-10-8-24(9-11-25)20(26)17-13-29-19(23-17)12-28-16-5-3-15(22)4-6-16/h2-7,13H,8-12H2,1H3
InChIKeyNZMQKOPOFBCNNP-UHFFFAOYSA-N
XLogP4.34
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572485
[4-[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115159
1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55916070
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
(4-methoxypiperidin-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 56810579
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24672462
[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976613
[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 24712422
morpholin-4-yl-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 24712645
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 55976105) is [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3csc(COc4ccc(Cl)cc4)n3)CC2)s1.
What is the InChIKey of [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is NZMQKOPOFBCNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c1-14-2-7-18(30-14)21(27)25-10-8-24(9-11-25)20(26)17-13-29-19(23-17)12-28-16-5-3-15(22)4-6-16/h2-7,13H,8-12H2,1H3.
What are the key properties of [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 462.00 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 55976105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).