(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide

C24H28ClN3O4 — CID 27248358

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1Cl
InChIInChI=1S/C24H28ClN3O4/c1-31-20-10-9-18(16-19(20)25)26-23(29)22(17-6-3-2-4-7-17)27-11-13-28(14-12-27)24(30)21-8-5-15-32-21/h2-4,6-7,9-10,16,21-22H,5,8,11-15H2,1H3,(H,26,29)/t21-,22+/m1/s1
InChIKeySYLURWHSMKOGIW-YADHBBJMSA-N
MW457.96 g/mol
LogP3.35
Rot. Bonds6

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 27248358) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID27248358
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1Cl
InChIInChI=1S/C24H28ClN3O4/c1-31-20-10-9-18(16-19(20)25)26-23(29)22(17-6-3-2-4-7-17)27-11-13-28(14-12-27)24(30)21-8-5-15-32-21/h2-4,6-7,9-10,16,21-22H,5,8,11-15H2,1H3,(H,26,29)/t21-,22+/m1/s1
InChIKeySYLURWHSMKOGIW-YADHBBJMSA-N
XLogP3.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 78899528
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 2549166
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 6598333
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 2419129
1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55922832
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 30621176
tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
CID 55736741
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 55695606
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide (CID 27248358) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide is COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is SYLURWHSMKOGIW-YADHBBJMSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-31-20-10-9-18(16-19(20)25)26-23(29)22(17-6-3-2-4-7-17)27-11-13-28(14-12-27)24(30)21-8-5-15-32-21/h2-4,6-7,9-10,16,21-22H,5,8,11-15H2,1H3,(H,26,29)/t21-,22+/m1/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 457.96 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 27248358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).