3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate

C21H23F2N5O3 — CID 78426824

IUPAC3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate
SMILESNc1cc(F)c(NC(=O)OCCCN2CCN(c3nc4ccccc4o3)CC2)c(F)c1
InChIInChI=1S/C21H23F2N5O3/c22-15-12-14(24)13-16(23)19(15)26-21(29)30-11-3-6-27-7-9-28(10-8-27)20-25-17-4-1-2-5-18(17)31-20/h1-2,4-5,12-13H,3,6-11,24H2,(H,26,29)
InChIKeyBEWOPSRBGFICPB-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.45
Rot. Bonds6

About 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate

3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate (PubChem CID 78426824) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate
PubChem CID78426824
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate
SMILESNc1cc(F)c(NC(=O)OCCCN2CCN(c3nc4ccccc4o3)CC2)c(F)c1
InChIInChI=1S/C21H23F2N5O3/c22-15-12-14(24)13-16(23)19(15)26-21(29)30-11-3-6-27-7-9-28(10-8-27)20-25-17-4-1-2-5-18(17)31-20/h1-2,4-5,12-13H,3,6-11,24H2,(H,26,29)
InChIKeyBEWOPSRBGFICPB-UHFFFAOYSA-N
XLogP3.45
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 133293554
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate
CID 90332851
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 126770624
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide
CID 63337071
3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
CID 171343952
2-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]-1,3-benzoxazole
CID 126858331
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl N-(2,6-difluoro-4-nitrophenyl)carbamate
CID 90332941
9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22636281

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate (CID 78426824) is 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate is Nc1cc(F)c(NC(=O)OCCCN2CCN(c3nc4ccccc4o3)CC2)c(F)c1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate?
The InChIKey is BEWOPSRBGFICPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c22-15-12-14(24)13-16(23)19(15)26-21(29)30-11-3-6-27-7-9-28(10-8-27)20-25-17-4-1-2-5-18(17)31-20/h1-2,4-5,12-13H,3,6-11,24H2,(H,26,29).
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate?
3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate has a molecular weight of 431.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2,6-difluorophenyl)carbamate is sourced from PubChem (CID 78426824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).