N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

C23H25N7O4S — CID 22353338

IUPACN-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3csc([N+](=O)[O-])c3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H25N7O4S/c1-16(31)24-7-8-25-19-14-20(27-22(26-19)17-5-3-2-4-6-17)28-9-11-29(12-10-28)23(32)18-13-21(30(33)34)35-15-18/h2-6,13-15H,7-12H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyXWWXFSJPIVWNLC-UHFFFAOYSA-N
MW495.57 g/mol
LogP2.62
Rot. Bonds8

About N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22353338) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID22353338
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC NameN-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)c3csc([N+](=O)[O-])c3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H25N7O4S/c1-16(31)24-7-8-25-19-14-20(27-22(26-19)17-5-3-2-4-6-17)28-9-11-29(12-10-28)23(32)18-13-21(30(33)34)35-15-18/h2-6,13-15H,7-12H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyXWWXFSJPIVWNLC-UHFFFAOYSA-N
XLogP2.62
TPSA133.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 22353338) is N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3csc([N+](=O)[O-])c3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is XWWXFSJPIVWNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-16(31)24-7-8-25-19-14-20(27-22(26-19)17-5-3-2-4-6-17)28-9-11-29(12-10-28)23(32)18-13-21(30(33)34)35-15-18/h2-6,13-15H,7-12H2,1H3,(H,24,31)(H,25,26,27).
What are the key properties of N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 495.57 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22353338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).