N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide

C20H28ClN7O2 — CID 78828711

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)CC1
InChIInChI=1S/C20H28ClN7O2/c1-3-27(4-2)20(30)13-26-9-7-25(8-10-26)12-19(29)24-17-11-16(21)5-6-18(17)28-15-22-14-23-28/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3,(H,24,29)
InChIKeyQZDRLSXJFAXTPD-UHFFFAOYSA-N
MW433.94 g/mol
LogP1.35
Rot. Bonds8

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 78828711) has the molecular formula C20H28ClN7O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID78828711
Molecular FormulaC20H28ClN7O2
Molecular Weight433.94 g/mol
Exact Mass433.20
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)CC1
InChIInChI=1S/C20H28ClN7O2/c1-3-27(4-2)20(30)13-26-9-7-25(8-10-26)12-19(29)24-17-11-16(21)5-6-18(17)28-15-22-14-23-28/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3,(H,24,29)
InChIKeyQZDRLSXJFAXTPD-UHFFFAOYSA-N
XLogP1.35
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.35
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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505
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CID 8897148
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 43001142
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583209
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-[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-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 40952874
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
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712458
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 18144249
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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide (CID 78828711) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide is CCN(CC)C(=O)CN1CCN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)CC1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is QZDRLSXJFAXTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O2/c1-3-27(4-2)20(30)13-26-9-7-25(8-10-26)12-19(29)24-17-11-16(21)5-6-18(17)28-15-22-14-23-28/h5-6,11,14-15H,3-4,7-10,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 433.94 g/mol, XLogP of 1.35, 8 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-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 78828711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).