2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide

C24H33N7O3S — CID 163368453

IUPAC2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2)s1
InChIInChI=1S/C24H33N7O3S/c1-18(32)26-24-25-15-22(35-24)16-28-7-9-29(10-8-28)17-23(34)27-20-3-5-21(6-4-20)31-13-11-30(12-14-31)19(2)33/h3-6,15H,7-14,16-17H2,1-2H3,(H,27,34)(H,25,26,32)
InChIKeyHNULSSDGQLTZCV-UHFFFAOYSA-N
MW499.64 g/mol
LogP1.53
Rot. Bonds7

About 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide (PubChem CID 163368453) has the molecular formula C24H33N7O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
PubChem CID163368453
Molecular FormulaC24H33N7O3S
Molecular Weight499.64 g/mol
Exact Mass499.24
IUPAC Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2)s1
InChIInChI=1S/C24H33N7O3S/c1-18(32)26-24-25-15-22(35-24)16-28-7-9-29(10-8-28)17-23(34)27-20-3-5-21(6-4-20)31-13-11-30(12-14-31)19(2)33/h3-6,15H,7-14,16-17H2,1-2H3,(H,27,34)(H,25,26,32)
InChIKeyHNULSSDGQLTZCV-UHFFFAOYSA-N
XLogP1.53
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide (CID 163368453) is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide is CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2)s1.
What is the InChIKey of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is HNULSSDGQLTZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3S/c1-18(32)26-24-25-15-22(35-24)16-28-7-9-29(10-8-28)17-23(34)27-20-3-5-21(6-4-20)31-13-11-30(12-14-31)19(2)33/h3-6,15H,7-14,16-17H2,1-2H3,(H,27,34)(H,25,26,32).
What are the key properties of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 499.64 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 163368453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).