N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

C16H21N3O5S — CID 113109663

IUPACN-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H21N3O5S/c20-16(17-12-1-2-14-15(9-12)24-11-23-14)19-6-4-18(5-7-19)13-3-8-25(21,22)10-13/h1-2,9,13H,3-8,10-11H2,(H,17,20)
InChIKeyWYWZZNIZSVOZRQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.75
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (PubChem CID 113109663) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
PubChem CID113109663
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H21N3O5S/c20-16(17-12-1-2-14-15(9-12)24-11-23-14)19-6-4-18(5-7-19)13-3-8-25(21,22)10-13/h1-2,9,13H,3-8,10-11H2,(H,17,20)
InChIKeyWYWZZNIZSVOZRQ-UHFFFAOYSA-N
XLogP0.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-oxo-1,4-dihydropyridazine-6-carboxamide
CID 2477002
N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113109677
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (CID 113109663) is N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The InChIKey is WYWZZNIZSVOZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c20-16(17-12-1-2-14-15(9-12)24-11-23-14)19-6-4-18(5-7-19)13-3-8-25(21,22)10-13/h1-2,9,13H,3-8,10-11H2,(H,17,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 113109663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).