(4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone

C21H25N5O2S — CID 97446627

IUPAC(4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(-c3noc4cc(N5CCCCC5)ccc34)s2)CC1
InChIInChI=1S/C21H25N5O2S/c1-24-9-11-26(12-10-24)21(27)18-14-22-20(29-18)19-16-6-5-15(13-17(16)28-23-19)25-7-3-2-4-8-25/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyNMJXQFQDFQQLLQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.33
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone

(4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone (PubChem CID 97446627) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
PubChem CID97446627
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(-c3noc4cc(N5CCCCC5)ccc34)s2)CC1
InChIInChI=1S/C21H25N5O2S/c1-24-9-11-26(12-10-24)21(27)18-14-22-20(29-18)19-16-6-5-15(13-17(16)28-23-19)25-7-3-2-4-8-25/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyNMJXQFQDFQQLLQ-UHFFFAOYSA-N
XLogP3.33
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone (CID 97446627) is (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone is CN1CCN(C(=O)c2cnc(-c3noc4cc(N5CCCCC5)ccc34)s2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone?
The InChIKey is NMJXQFQDFQQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-24-9-11-26(12-10-24)21(27)18-14-22-20(29-18)19-16-6-5-15(13-17(16)28-23-19)25-7-3-2-4-8-25/h5-6,13-14H,2-4,7-12H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone?
(4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone has a molecular weight of 411.53 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 97446627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).