1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

C21H30ClN7O — CID 126669903

IUPAC1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)CC1C
InChIInChI=1S/C21H30ClN7O/c1-14-12-29(18-7-9-27(10-8-18)21-24-20(23)25-26-21)19(13-28(14)15(2)30)11-16-3-5-17(22)6-4-16/h3-6,14,18-19H,7-13H2,1-2H3,(H3,23,24,25,26)/t14?,19-/m0/s1
InChIKeyXKTLMQFXVCRIDS-PKDNWHCCSA-N
MW431.97 g/mol
LogP2.17
Rot. Bonds4

About 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 126669903) has the molecular formula C21H30ClN7O and a molecular weight of 431.97 g/mol. Its IUPAC name is 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID126669903
Molecular FormulaC21H30ClN7O
Molecular Weight431.97 g/mol
Exact Mass431.22
IUPAC Name1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)CC1C
InChIInChI=1S/C21H30ClN7O/c1-14-12-29(18-7-9-27(10-8-18)21-24-20(23)25-26-21)19(13-28(14)15(2)30)11-16-3-5-17(22)6-4-16/h3-6,14,18-19H,7-13H2,1-2H3,(H3,23,24,25,26)/t14?,19-/m0/s1
InChIKeyXKTLMQFXVCRIDS-PKDNWHCCSA-N
XLogP2.17
TPSA94.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (CID 126669903) is 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is CC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)CC1C.
What is the InChIKey of 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is XKTLMQFXVCRIDS-PKDNWHCCSA-N. The full InChI is InChI=1S/C21H30ClN7O/c1-14-12-29(18-7-9-27(10-8-18)21-24-20(23)25-26-21)19(13-28(14)15(2)30)11-16-3-5-17(22)6-4-16/h3-6,14,18-19H,7-13H2,1-2H3,(H3,23,24,25,26)/t14?,19-/m0/s1.
What are the key properties of 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 431.97 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 126669903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).