N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide

C27H31N5O2 — CID 58447754

IUPACN-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
SMILESCC(=O)N1[C@H](C)CN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)nc2)C[C@@H]1C
InChIInChI=1S/C27H31N5O2/c1-18-13-24(11-12-28-18)23-7-5-22(6-8-23)14-27(34)30-26-10-9-25(15-29-26)31-16-19(2)32(21(4)33)20(3)17-31/h5-13,15,19-20H,14,16-17H2,1-4H3,(H,29,30,34)/t19-,20+
InChIKeyNUYUMEAYNBTMLS-BGYRXZFFSA-N
MW457.58 g/mol
LogP4.08
Rot. Bonds5

About N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide

N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide (PubChem CID 58447754) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
PubChem CID58447754
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
SMILESCC(=O)N1[C@H](C)CN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)nc2)C[C@@H]1C
InChIInChI=1S/C27H31N5O2/c1-18-13-24(11-12-28-18)23-7-5-22(6-8-23)14-27(34)30-26-10-9-25(15-29-26)31-16-19(2)32(21(4)33)20(3)17-31/h5-13,15,19-20H,14,16-17H2,1-4H3,(H,29,30,34)/t19-,20+
InChIKeyNUYUMEAYNBTMLS-BGYRXZFFSA-N
XLogP4.08
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The IUPAC name of N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide (CID 58447754) is N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The canonical SMILES for N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide is CC(=O)N1[C@H](C)CN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)nc2)C[C@@H]1C.
What is the InChIKey of N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide?
The InChIKey is NUYUMEAYNBTMLS-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-13-24(11-12-28-18)23-7-5-22(6-8-23)14-27(34)30-26-10-9-25(15-29-26)31-16-19(2)32(21(4)33)20(3)17-31/h5-13,15,19-20H,14,16-17H2,1-4H3,(H,29,30,34)/t19-,20+.
What are the key properties of N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide?
N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 58447754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).