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

C21H29N3O3 — CID 19582948

IUPAC(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)(C)C1CCc2onc(C(=O)N3CCN(Cc4ccco4)CC3)c2C1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)15-6-7-18-17(13-15)19(22-27-18)20(25)24-10-8-23(9-11-24)14-16-5-4-12-26-16/h4-5,12,15H,6-11,13-14H2,1-3H3
InChIKeyVOFOWTHQEBCDKU-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.38
Rot. Bonds3

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

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19582948) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID19582948
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)(C)C1CCc2onc(C(=O)N3CCN(Cc4ccco4)CC3)c2C1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)15-6-7-18-17(13-15)19(22-27-18)20(25)24-10-8-23(9-11-24)14-16-5-4-12-26-16/h4-5,12,15H,6-11,13-14H2,1-3H3
InChIKeyVOFOWTHQEBCDKU-UHFFFAOYSA-N
XLogP3.38
TPSA62.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19333617
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19327688
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
[3-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-methylpyrazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 29097638
[4-(furan-2-ylmethyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 46684636
[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19279532
N-[(2-tert-butyloxan-3-yl)methyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 86972547
(5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 46969088
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483280
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46972647
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19572528

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (CID 19582948) is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is CC(C)(C)C1CCc2onc(C(=O)N3CCN(Cc4ccco4)CC3)c2C1.
What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VOFOWTHQEBCDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)15-6-7-18-17(13-15)19(22-27-18)20(25)24-10-8-23(9-11-24)14-16-5-4-12-26-16/h4-5,12,15H,6-11,13-14H2,1-3H3.
What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 371.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-(furan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19582948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).