[4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone

C20H21BrClN3O3S — CID 68510198

IUPAC[4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C2CN(C(=O)c3ccc(Br)s3)CC2O)CC1
InChIInChI=1S/C20H21BrClN3O3S/c21-18-6-5-17(29-18)20(28)25-11-15(16(26)12-25)23-7-9-24(10-8-23)19(27)13-1-3-14(22)4-2-13/h1-6,15-16,26H,7-12H2
InChIKeyRLKYRIZVWQRZMS-UHFFFAOYSA-N
MW498.83 g/mol
LogP2.81
Rot. Bonds3

About [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone

[4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 68510198) has the molecular formula C20H21BrClN3O3S and a molecular weight of 498.83 g/mol. Its IUPAC name is [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID68510198
Molecular FormulaC20H21BrClN3O3S
Molecular Weight498.83 g/mol
Exact Mass497.02
IUPAC Name[4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C2CN(C(=O)c3ccc(Br)s3)CC2O)CC1
InChIInChI=1S/C20H21BrClN3O3S/c21-18-6-5-17(29-18)20(28)25-11-15(16(26)12-25)23-7-9-24(10-8-23)19(27)13-1-3-14(22)4-2-13/h1-6,15-16,26H,7-12H2
InChIKeyRLKYRIZVWQRZMS-UHFFFAOYSA-N
XLogP2.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68517530
(4-chlorophenyl)-[4-[1-(4-chlorophenyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968652
(4-chlorophenyl)-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68513632
(4-chlorophenyl)-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110802854
(4-chlorophenyl)-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68510310
1-[4-[1-(4-chlorobenzoyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 68507472
(4-chlorophenyl)-[4-[4-hydroxy-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 68515898
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26756626
(4-chlorophenyl)-[3-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68511487
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451050
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55473850

Frequently Asked Questions

What is the IUPAC name of [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (CID 68510198) is [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1CCN(C2CN(C(=O)c3ccc(Br)s3)CC2O)CC1.
What is the InChIKey of [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is RLKYRIZVWQRZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3S/c21-18-6-5-17(29-18)20(28)25-11-15(16(26)12-25)23-7-9-24(10-8-23)19(27)13-1-3-14(22)4-2-13/h1-6,15-16,26H,7-12H2.
What are the key properties of [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 498.83 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(5-bromothiophene-2-carbonyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 68510198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).