N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide

C17H21F2N3O3S — CID 118785955

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H21F2N3O3S/c18-17(19)24-14-2-1-12(11-15(14)25-17)20-16(23)22-7-5-21(6-8-22)13-3-9-26-10-4-13/h1-2,11,13H,3-10H2,(H,20,23)
InChIKeyPEEKJFPPCQGGEN-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.05
Rot. Bonds2

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide (PubChem CID 118785955) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide
PubChem CID118785955
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H21F2N3O3S/c18-17(19)24-14-2-1-12(11-15(14)25-17)20-16(23)22-7-5-21(6-8-22)13-3-9-26-10-4-13/h1-2,11,13H,3-10H2,(H,20,23)
InChIKeyPEEKJFPPCQGGEN-UHFFFAOYSA-N
XLogP3.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide (CID 118785955) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CCN(C2CCSCC2)CC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide?
The InChIKey is PEEKJFPPCQGGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c18-17(19)24-14-2-1-12(11-15(14)25-17)20-16(23)22-7-5-21(6-8-22)13-3-9-26-10-4-13/h1-2,11,13H,3-10H2,(H,20,23).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 118785955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).