N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide

C23H24ClN7O — CID 102561515

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide
SMILESCC1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H24ClN7O/c1-17-12-29(13-19-4-2-18(11-25)3-5-19)8-9-30(17)14-23(32)28-21-10-20(24)6-7-22(21)31-16-26-15-27-31/h2-7,10,15-17H,8-9,12-14H2,1H3,(H,28,32)
InChIKeyZBWCBQHSQRDTQM-UHFFFAOYSA-N
MW449.95 g/mol
LogP2.94
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide (PubChem CID 102561515) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide
PubChem CID102561515
Molecular FormulaC23H24ClN7O
Molecular Weight449.95 g/mol
Exact Mass449.17
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide
SMILESCC1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H24ClN7O/c1-17-12-29(13-19-4-2-18(11-25)3-5-19)8-9-30(17)14-23(32)28-21-10-20(24)6-7-22(21)31-16-26-15-27-31/h2-7,10,15-17H,8-9,12-14H2,1H3,(H,28,32)
InChIKeyZBWCBQHSQRDTQM-UHFFFAOYSA-N
XLogP2.94
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583209
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78828711
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618090
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 43001142
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 8686385
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140929
2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 154858669
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 40952874
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897148
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648109
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 125160828

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide (CID 102561515) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide is CC1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide?
The InChIKey is ZBWCBQHSQRDTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O/c1-17-12-29(13-19-4-2-18(11-25)3-5-19)8-9-30(17)14-23(32)28-21-10-20(24)6-7-22(21)31-16-26-15-27-31/h2-7,10,15-17H,8-9,12-14H2,1H3,(H,28,32).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide has a molecular weight of 449.95 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]acetamide is sourced from PubChem (CID 102561515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).