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

C20H25ClN4O2S — CID 112822140

IUPAC[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1c1nccs1)N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O2S/c21-16-4-1-2-6-18(16)27-14-13-23-9-11-24(12-10-23)19(26)17-5-3-8-25(17)20-22-7-15-28-20/h1-2,4,6-7,15,17H,3,5,8-14H2
InChIKeyDWBGFVRXKYVHEX-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.99
Rot. Bonds6

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

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone (PubChem CID 112822140) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
PubChem CID112822140
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1c1nccs1)N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O2S/c21-16-4-1-2-6-18(16)27-14-13-23-9-11-24(12-10-23)19(26)17-5-3-8-25(17)20-22-7-15-28-20/h1-2,4,6-7,15,17H,3,5,8-14H2
InChIKeyDWBGFVRXKYVHEX-UHFFFAOYSA-N
XLogP2.99
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
CID 112822227
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119839347
N-(2-ethylphenyl)-2-[4-[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 112822036
(3-aminocyclopentyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839310
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 33323564
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
[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
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone (CID 112822140) is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone is O=C(C1CCCN1c1nccs1)N1CCN(CCOc2ccccc2Cl)CC1.
What is the InChIKey of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
The InChIKey is DWBGFVRXKYVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c21-16-4-1-2-6-18(16)27-14-13-23-9-11-24(12-10-23)19(26)17-5-3-8-25(17)20-22-7-15-28-20/h1-2,4,6-7,15,17H,3,5,8-14H2.
What are the key properties of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone?
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone has a molecular weight of 420.97 g/mol, XLogP of 2.99, 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-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 112822140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).