[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C22H25ClN4O3 — CID 171336353

IUPAC[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCN(Cc1noc2ccc(Cl)cc12)C1CCN(C(=O)c2noc3c2CCCC3)CC1
InChIInChI=1S/C22H25ClN4O3/c1-26(13-18-17-12-14(23)6-7-20(17)29-24-18)15-8-10-27(11-9-15)22(28)21-16-4-2-3-5-19(16)30-25-21/h6-7,12,15H,2-5,8-11,13H2,1H3
InChIKeyZGGCQUCNNOQRBN-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.08
Rot. Bonds4

About [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 171336353) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID171336353
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCN(Cc1noc2ccc(Cl)cc12)C1CCN(C(=O)c2noc3c2CCCC3)CC1
InChIInChI=1S/C22H25ClN4O3/c1-26(13-18-17-12-14(23)6-7-20(17)29-24-18)15-8-10-27(11-9-15)22(28)21-16-4-2-3-5-19(16)30-25-21/h6-7,12,15H,2-5,8-11,13H2,1H3
InChIKeyZGGCQUCNNOQRBN-UHFFFAOYSA-N
XLogP4.08
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 171336353) is [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CN(Cc1noc2ccc(Cl)cc12)C1CCN(C(=O)c2noc3c2CCCC3)CC1.
What is the InChIKey of [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is ZGGCQUCNNOQRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-26(13-18-17-12-14(23)6-7-20(17)29-24-18)15-8-10-27(11-9-15)22(28)21-16-4-2-3-5-19(16)30-25-21/h6-7,12,15H,2-5,8-11,13H2,1H3.
What are the key properties of [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 428.92 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 171336353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).