(3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H27N3O5 — CID 42534666

IUPAC(3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H27N3O5/c1-16(24-22(27)21-15-30-19-5-3-4-6-20(19)31-21)23(28)26-13-11-25(12-14-26)17-7-9-18(29-2)10-8-17/h3-10,16,21H,11-15H2,1-2H3,(H,24,27)/t16-,21-/m0/s1
InChIKeyYGHQEXPHIWCODQ-KKSFZXQISA-N
MW425.49 g/mol
LogP1.69
Rot. Bonds5

About (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42534666) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42534666
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H27N3O5/c1-16(24-22(27)21-15-30-19-5-3-4-6-20(19)31-21)23(28)26-13-11-25(12-14-26)17-7-9-18(29-2)10-8-17/h3-10,16,21H,11-15H2,1-2H3,(H,24,27)/t16-,21-/m0/s1
InChIKeyYGHQEXPHIWCODQ-KKSFZXQISA-N
XLogP1.69
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
N-[1-(4-methoxyphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132652408
[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 18159287
(3R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38009451
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43922385
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55525771
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42534666) is (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YGHQEXPHIWCODQ-KKSFZXQISA-N. The full InChI is InChI=1S/C23H27N3O5/c1-16(24-22(27)21-15-30-19-5-3-4-6-20(19)31-21)23(28)26-13-11-25(12-14-26)17-7-9-18(29-2)10-8-17/h3-10,16,21H,11-15H2,1-2H3,(H,24,27)/t16-,21-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42534666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).