N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide

C22H20N4O2S — CID 68779482

IUPACN-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(c2cc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C22H20N4O2S/c27-22(23-21-18-8-4-5-9-19(18)28-24-21)26-12-10-25(11-13-26)20-14-17(15-29-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,23,24,27)
InChIKeyXUJFRHWWFVTGAV-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.91
Rot. Bonds3

About N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide

N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide (PubChem CID 68779482) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide
PubChem CID68779482
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(c2cc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C22H20N4O2S/c27-22(23-21-18-8-4-5-9-19(18)28-24-21)26-12-10-25(11-13-26)20-14-17(15-29-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,23,24,27)
InChIKeyXUJFRHWWFVTGAV-UHFFFAOYSA-N
XLogP4.91
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-(1,2-Benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione
CID 13232481
N-(benzo[d]isoxazol-3-yl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42646450
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
CID 56944086
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66800926
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801018
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66801333
N-1,2-Benzisoxazol-3-yl-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 68780004
N-1,2-Benzisoxazol-3-yl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 68780060
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
CID 90644076
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
CID 90644077
N-[4-(3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)butyl]-1,2-benzoxazol-3-amine
CID 9907748
N-[4-(8-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)butyl]-1,2-benzoxazol-3-amine
CID 9908492

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide (CID 68779482) is N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide is O=C(Nc1noc2ccccc12)N1CCN(c2cc(-c3ccccc3)cs2)CC1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide?
The InChIKey is XUJFRHWWFVTGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-22(23-21-18-8-4-5-9-19(18)28-24-21)26-12-10-25(11-13-26)20-14-17(15-29-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,23,24,27).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-yl)-4-(4-phenylthiophen-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 68779482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).