N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide

C16H15ClF2N4O4 — CID 46234936

IUPACN-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1nocc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H15ClF2N4O4/c17-11-9-25-21-14(11)20-15(24)23-5-3-22(4-6-23)8-10-1-2-12-13(7-10)27-16(18,19)26-12/h1-2,7,9H,3-6,8H2,(H,20,21,24)
InChIKeyGZNWFYJLMGHKGL-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.00
Rot. Bonds3

About N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide

N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide (PubChem CID 46234936) has the molecular formula C16H15ClF2N4O4 and a molecular weight of 400.77 g/mol. Its IUPAC name is N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
PubChem CID46234936
Molecular FormulaC16H15ClF2N4O4
Molecular Weight400.77 g/mol
Exact Mass400.07
IUPAC NameN-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1nocc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H15ClF2N4O4/c17-11-9-25-21-14(11)20-15(24)23-5-3-22(4-6-23)8-10-1-2-12-13(7-10)27-16(18,19)26-12/h1-2,7,9H,3-6,8H2,(H,20,21,24)
InChIKeyGZNWFYJLMGHKGL-UHFFFAOYSA-N
XLogP3.00
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-imidazo[1,2-a]pyridin-7-ylpiperazine-1-carboxamide
CID 46234626
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 11612098
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17349243

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide (CID 46234936) is N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide is O=C(Nc1nocc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide?
The InChIKey is GZNWFYJLMGHKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O4/c17-11-9-25-21-14(11)20-15(24)23-5-3-22(4-6-23)8-10-1-2-12-13(7-10)27-16(18,19)26-12/h1-2,7,9H,3-6,8H2,(H,20,21,24).
What are the key properties of N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide?
N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide has a molecular weight of 400.77 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,2-oxazol-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46234936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).