N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide

C30H28N6O2S — CID 127025711

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3CCN(c4nnc(-c5ccccc5)c5ccccc45)CC3)n2)cc1
InChIInChI=1S/C30H28N6O2S/c1-38-23-13-11-21(12-14-23)26-20-39-30(31-26)32-27(37)19-35-15-17-36(18-16-35)29-25-10-6-5-9-24(25)28(33-34-29)22-7-3-2-4-8-22/h2-14,20H,15-19H2,1H3,(H,31,32,37)
InChIKeyWACVZKDFSMAQIL-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.19
Rot. Bonds7

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide (PubChem CID 127025711) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
PubChem CID127025711
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3CCN(c4nnc(-c5ccccc5)c5ccccc45)CC3)n2)cc1
InChIInChI=1S/C30H28N6O2S/c1-38-23-13-11-21(12-14-23)26-20-39-30(31-26)32-27(37)19-35-15-17-36(18-16-35)29-25-10-6-5-9-24(25)28(33-34-29)22-7-3-2-4-8-22/h2-14,20H,15-19H2,1H3,(H,31,32,37)
InChIKeyWACVZKDFSMAQIL-UHFFFAOYSA-N
XLogP5.19
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide (CID 127025711) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide is COc1ccc(-c2csc(NC(=O)CN3CCN(c4nnc(-c5ccccc5)c5ccccc45)CC3)n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide?
The InChIKey is WACVZKDFSMAQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-38-23-13-11-21(12-14-23)26-20-39-30(31-26)32-27(37)19-35-15-17-36(18-16-35)29-25-10-6-5-9-24(25)28(33-34-29)22-7-3-2-4-8-22/h2-14,20H,15-19H2,1H3,(H,31,32,37).
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide has a molecular weight of 536.66 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 127025711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).