N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide

C23H22N4O4S — CID 16915016

IUPACN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccccc1
InChIInChI=1S/C23H22N4O4S/c28-21(17-4-2-1-3-5-17)25-23-24-18(14-32-23)22(29)27-10-8-26(9-11-27)13-16-6-7-19-20(12-16)31-15-30-19/h1-7,12,14H,8-11,13,15H2,(H,24,25,28)
InChIKeyKDJRPXWQNNWZHI-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.08
Rot. Bonds5

About N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16915016) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16915016
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccccc1
InChIInChI=1S/C23H22N4O4S/c28-21(17-4-2-1-3-5-17)25-23-24-18(14-32-23)22(29)27-10-8-26(9-11-27)13-16-6-7-19-20(12-16)31-15-30-19/h1-7,12,14H,8-11,13,15H2,(H,24,25,28)
InChIKeyKDJRPXWQNNWZHI-UHFFFAOYSA-N
XLogP3.08
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide (CID 16915016) is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccccc1.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is KDJRPXWQNNWZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-21(17-4-2-1-3-5-17)25-23-24-18(14-32-23)22(29)27-10-8-26(9-11-27)13-16-6-7-19-20(12-16)31-15-30-19/h1-7,12,14H,8-11,13,15H2,(H,24,25,28).
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 450.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16915016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).