4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide

C18H20ClN3O3S — CID 17149149

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C18H20ClN3O3S/c19-17-4-2-14(26-17)12-21-5-7-22(8-6-21)18(23)20-13-1-3-15-16(11-13)25-10-9-24-15/h1-4,11H,5-10,12H2,(H,20,23)
InChIKeyJLYNRKDZPCXXFA-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.52
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide

4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide (PubChem CID 17149149) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
PubChem CID17149149
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C18H20ClN3O3S/c19-17-4-2-14(26-17)12-21-5-7-22(8-6-21)18(23)20-13-1-3-15-16(11-13)25-10-9-24-15/h1-4,11H,5-10,12H2,(H,20,23)
InChIKeyJLYNRKDZPCXXFA-UHFFFAOYSA-N
XLogP3.52
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17087357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107431
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 17349195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105757
4-[(5-chlorothiophen-2-yl)methyl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17149156
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroindol-5-yl]pyrrolidine-1-carboxamide
CID 11233768
4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 86912545
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114690

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide (CID 17149149) is 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The InChIKey is JLYNRKDZPCXXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-17-4-2-14(26-17)12-21-5-7-22(8-6-21)18(23)20-13-1-3-15-16(11-13)25-10-9-24-15/h1-4,11H,5-10,12H2,(H,20,23).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 17149149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).