(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

C23H30ClN3O2 — CID 19325550

IUPAC(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)C1CCc2onc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2C1
InChIInChI=1S/C23H30ClN3O2/c1-23(2,3)17-6-9-20-19(14-17)21(25-29-20)22(28)27-12-10-26(11-13-27)15-16-4-7-18(24)8-5-16/h4-5,7-8,17H,6,9-15H2,1-3H3
InChIKeyCUMXIVOKSHJUQW-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.44
Rot. Bonds3

About (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19325550) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19325550
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)C1CCc2onc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2C1
InChIInChI=1S/C23H30ClN3O2/c1-23(2,3)17-6-9-20-19(14-17)21(25-29-20)22(28)27-12-10-26(11-13-27)15-16-4-7-18(24)8-5-16/h4-5,7-8,17H,6,9-15H2,1-3H3
InChIKeyCUMXIVOKSHJUQW-UHFFFAOYSA-N
XLogP4.44
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19582948
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone
CID 17022431
5-tert-butyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19283827
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19327688
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
CID 92706694
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19333617
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19582083
5-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19323893

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 19325550) is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is CC(C)(C)C1CCc2onc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2C1.
What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CUMXIVOKSHJUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-23(2,3)17-6-9-20-19(14-17)21(25-29-20)22(28)27-12-10-26(11-13-27)15-16-4-7-18(24)8-5-16/h4-5,7-8,17H,6,9-15H2,1-3H3.
What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 415.97 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19325550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).