6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one

C22H24N4O4 — CID 143766650

IUPAC6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=C(CNc1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C22H24N4O4/c27-21(14-23-16-3-5-18-20(13-16)30-22(28)24-18)26-9-7-25(8-10-26)17-4-6-19-15(12-17)2-1-11-29-19/h3-6,12-13,23H,1-2,7-11,14H2,(H,24,28)
InChIKeyXYEURVYAHXPNBI-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.21
Rot. Bonds4

About 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one

6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 143766650) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID143766650
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=C(CNc1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C22H24N4O4/c27-21(14-23-16-3-5-18-20(13-16)30-22(28)24-18)26-9-7-25(8-10-26)17-4-6-19-15(12-17)2-1-11-29-19/h3-6,12-13,23H,1-2,7-11,14H2,(H,24,28)
InChIKeyXYEURVYAHXPNBI-UHFFFAOYSA-N
XLogP2.21
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196007
6-[[2-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467381
6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467560
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 43804424
1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
CID 115227664
N-(3-chlorophenyl)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxamide
CID 110361358
1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399632
5-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662250
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one (CID 143766650) is 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one is O=C(CNc1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XYEURVYAHXPNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21(14-23-16-3-5-18-20(13-16)30-22(28)24-18)26-9-7-25(8-10-26)17-4-6-19-15(12-17)2-1-11-29-19/h3-6,12-13,23H,1-2,7-11,14H2,(H,24,28).
What are the key properties of 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one?
6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 408.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 143766650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).