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

C25H35N7O3S — CID 163368415

IUPAC2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2C)s1
InChIInChI=1S/C25H35N7O3S/c1-18-15-29(8-9-32(18)16-23-14-26-25(36-23)27-19(2)33)17-24(35)28-21-4-6-22(7-5-21)31-12-10-30(11-13-31)20(3)34/h4-7,14,18H,8-13,15-17H2,1-3H3,(H,28,35)(H,26,27,33)
InChIKeyFFRFPWFNEJVXIQ-UHFFFAOYSA-N
MW513.67 g/mol
LogP1.91
Rot. Bonds7

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

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide (PubChem CID 163368415) has the molecular formula C25H35N7O3S and a molecular weight of 513.67 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
PubChem CID163368415
Molecular FormulaC25H35N7O3S
Molecular Weight513.67 g/mol
Exact Mass513.25
IUPAC Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2C)s1
InChIInChI=1S/C25H35N7O3S/c1-18-15-29(8-9-32(18)16-23-14-26-25(36-23)27-19(2)33)17-24(35)28-21-4-6-22(7-5-21)31-12-10-30(11-13-31)20(3)34/h4-7,14,18H,8-13,15-17H2,1-3H3,(H,28,35)(H,26,27,33)
InChIKeyFFRFPWFNEJVXIQ-UHFFFAOYSA-N
XLogP1.91
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 51.91
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]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide (CID 163368415) is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-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]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide is CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2C)s1.
What is the InChIKey of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is FFRFPWFNEJVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3S/c1-18-15-29(8-9-32(18)16-23-14-26-25(36-23)27-19(2)33)17-24(35)28-21-4-6-22(7-5-21)31-12-10-30(11-13-31)20(3)34/h4-7,14,18H,8-13,15-17H2,1-3H3,(H,28,35)(H,26,27,33).
What are the key properties of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide?
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 513.67 g/mol, XLogP of 1.91, 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]-3-methylpiperazin-1-yl]-N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 163368415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).