(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide

C25H28BrN3O4 — CID 93222109

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C25H28BrN3O4/c26-19-7-3-6-18(14-19)25(31)29-12-10-28(11-13-29)23(17-4-1-2-5-17)24(30)27-20-8-9-21-22(15-20)33-16-32-21/h3,6-9,14-15,17,23H,1-2,4-5,10-13,16H2,(H,27,30)/t23-/m0/s1
InChIKeyGKNPOYIITUYALN-QHCPKHFHSA-N
MW514.42 g/mol
LogP4.13
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide (PubChem CID 93222109) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
PubChem CID93222109
Molecular FormulaC25H28BrN3O4
Molecular Weight514.42 g/mol
Exact Mass513.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C25H28BrN3O4/c26-19-7-3-6-18(14-19)25(31)29-12-10-28(11-13-29)23(17-4-1-2-5-17)24(30)27-20-8-9-21-22(15-20)33-16-32-21/h3,6-9,14-15,17,23H,1-2,4-5,10-13,16H2,(H,27,30)/t23-/m0/s1
InChIKeyGKNPOYIITUYALN-QHCPKHFHSA-N
XLogP4.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 93222100
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222108
N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 46027619
methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate
CID 46153431
(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 93222111
N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]acetamide
CID 46027634
ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
CID 46027631
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-butan-2-yl-2-cyclopentylacetamide
CID 42842485
2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-(1-phenylethyl)acetamide
CID 42842510
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-cyclopentyl-N-prop-2-enylacetamide
CID 46024558
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-(4-propan-2-ylphenyl)acetamide
CID 46027562
(2S)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentyl-N-[(3-methylphenyl)methyl]acetamide
CID 93210398

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide (CID 93222109) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide is O=C(Nc1ccc2c(c1)OCO2)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide?
The InChIKey is GKNPOYIITUYALN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c26-19-7-3-6-18(14-19)25(31)29-12-10-28(11-13-29)23(17-4-1-2-5-17)24(30)27-20-8-9-21-22(15-20)33-16-32-21/h3,6-9,14-15,17,23H,1-2,4-5,10-13,16H2,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide has a molecular weight of 514.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide is sourced from PubChem (CID 93222109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).