4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide

C21H22N4O5 — CID 166400937

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide
SMILESO=C1COc2cccc(NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N1
InChIInChI=1S/C21H22N4O5/c26-19-12-28-17-3-1-2-15(20(17)23-19)22-21(27)25-8-6-24(7-9-25)11-14-4-5-16-18(10-14)30-13-29-16/h1-5,10H,6-9,11-13H2,(H,22,27)(H,23,26)
InChIKeyCYNMJYDULSRUBL-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.10
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide (PubChem CID 166400937) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide
PubChem CID166400937
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide
SMILESO=C1COc2cccc(NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N1
InChIInChI=1S/C21H22N4O5/c26-19-12-28-17-3-1-2-15(20(17)23-19)22-21(27)25-8-6-24(7-9-25)11-14-4-5-16-18(10-14)30-13-29-16/h1-5,10H,6-9,11-13H2,(H,22,27)(H,23,26)
InChIKeyCYNMJYDULSRUBL-UHFFFAOYSA-N
XLogP2.10
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 42643726
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
CID 72850721
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide (CID 166400937) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide is O=C1COc2cccc(NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide?
The InChIKey is CYNMJYDULSRUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-19-12-28-17-3-1-2-15(20(17)23-19)22-21(27)25-8-6-24(7-9-25)11-14-4-5-16-18(10-14)30-13-29-16/h1-5,10H,6-9,11-13H2,(H,22,27)(H,23,26).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 166400937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).