N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide

C17H22ClN3O3 — CID 2476720

IUPACN-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1Cl
InChIInChI=1S/C17H22ClN3O3/c1-12-4-5-13(11-14(12)18)19-17(23)21-8-6-20(7-9-21)16(22)15-3-2-10-24-15/h4-5,11,15H,2-3,6-10H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyAXZBVTMAYANMOX-HNNXBMFYSA-N
MW351.83 g/mol
LogP2.50
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide (PubChem CID 2476720) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
PubChem CID2476720
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1Cl
InChIInChI=1S/C17H22ClN3O3/c1-12-4-5-13(11-14(12)18)19-17(23)21-8-6-20(7-9-21)16(22)15-3-2-10-24-15/h4-5,11,15H,2-3,6-10H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyAXZBVTMAYANMOX-HNNXBMFYSA-N
XLogP2.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47032814
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
N-(4-methylphenyl)-4-[(2R)-oxetane-2-carbonyl]piperazine-1-carboxamide
CID 97247477
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2030671
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(2-chlorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 17297614
N-[4-(3-methylphenoxy)phenyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 51945143
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 55695606
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 112825512

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide (CID 2476720) is N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
The InChIKey is AXZBVTMAYANMOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-12-4-5-13(11-14(12)18)19-17(23)21-8-6-20(7-9-21)16(22)15-3-2-10-24-15/h4-5,11,15H,2-3,6-10H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide has a molecular weight of 351.83 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 2476720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).