(3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

C21H28N4O4S — CID 53158741

IUPAC(3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(CN4CCOCC4)cs3)CC2)cc1OC
InChIInChI=1S/C21H28N4O4S/c1-27-18-4-3-16(13-19(18)28-2)20(26)24-5-7-25(8-6-24)21-22-17(15-30-21)14-23-9-11-29-12-10-23/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyTZUMFHVNJGWZAY-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.95
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 53158741) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
PubChem CID53158741
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name(3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(CN4CCOCC4)cs3)CC2)cc1OC
InChIInChI=1S/C21H28N4O4S/c1-27-18-4-3-16(13-19(18)28-2)20(26)24-5-7-25(8-6-24)21-22-17(15-30-21)14-23-9-11-29-12-10-23/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyTZUMFHVNJGWZAY-UHFFFAOYSA-N
XLogP1.95
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (CID 53158741) is (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3nc(CN4CCOCC4)cs3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is TZUMFHVNJGWZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-27-18-4-3-16(13-19(18)28-2)20(26)24-5-7-25(8-6-24)21-22-17(15-30-21)14-23-9-11-29-12-10-23/h3-4,13,15H,5-12,14H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 432.55 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 53158741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).