[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone

C22H27ClN4O2S — CID 71136895

IUPAC[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone
SMILESCc1nc(C2=CN(C)C(C(=O)N3CCN(CCOc4ccccc4Cl)CC3)C2)cs1
InChIInChI=1S/C22H27ClN4O2S/c1-16-24-19(15-30-16)17-13-20(25(2)14-17)22(28)27-9-7-26(8-10-27)11-12-29-21-6-4-3-5-18(21)23/h3-6,14-15,20H,7-13H2,1-2H3
InChIKeyKMXDRYDXFUUVGT-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.37
Rot. Bonds6

About [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone (PubChem CID 71136895) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone
PubChem CID71136895
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone
SMILESCc1nc(C2=CN(C)C(C(=O)N3CCN(CCOc4ccccc4Cl)CC3)C2)cs1
InChIInChI=1S/C22H27ClN4O2S/c1-16-24-19(15-30-16)17-13-20(25(2)14-17)22(28)27-9-7-26(8-10-27)11-12-29-21-6-4-3-5-18(21)23/h3-6,14-15,20H,7-13H2,1-2H3
InChIKeyKMXDRYDXFUUVGT-UHFFFAOYSA-N
XLogP3.37
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone with MolForge

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Related Compounds

1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 33323329
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
CID 112822140
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
3-[3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 55490587
(3-aminocyclopentyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839310
N-(1,3-benzothiazol-2-yl)-4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carboxamide
CID 30299059
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119839347
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 33324195
(5-bromo-3-methylfuran-2-yl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 55776048
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone?
The IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone (CID 71136895) is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone.
What is the SMILES notation for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone?
The canonical SMILES for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone is Cc1nc(C2=CN(C)C(C(=O)N3CCN(CCOc4ccccc4Cl)CC3)C2)cs1.
What is the InChIKey of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone?
The InChIKey is KMXDRYDXFUUVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-16-24-19(15-30-16)17-13-20(25(2)14-17)22(28)27-9-7-26(8-10-27)11-12-29-21-6-4-3-5-18(21)23/h3-6,14-15,20H,7-13H2,1-2H3.
What are the key properties of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone?
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone has a molecular weight of 447.00 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydropyrrol-2-yl]methanone is sourced from PubChem (CID 71136895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).