N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C20H22ClF3N4OS — CID 55364878

IUPACN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22ClF3N4OS/c1-2-27-7-9-28(10-8-27)17-5-4-15(21)11-16(17)26-18(29)13-30-19-6-3-14(12-25-19)20(22,23)24/h3-6,11-12H,2,7-10,13H2,1H3,(H,26,29)
InChIKeyKTNXYMRLOJWTTC-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.63
Rot. Bonds6

About N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 55364878) has the molecular formula C20H22ClF3N4OS and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID55364878
Molecular FormulaC20H22ClF3N4OS
Molecular Weight458.94 g/mol
Exact Mass458.12
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22ClF3N4OS/c1-2-27-7-9-28(10-8-27)17-5-4-15(21)11-16(17)26-18(29)13-30-19-6-3-14(12-25-19)20(22,23)24/h3-6,11-12H,2,7-10,13H2,1H3,(H,26,29)
InChIKeyKTNXYMRLOJWTTC-UHFFFAOYSA-N
XLogP4.63
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535040
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55669090
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 4272598
N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4018701
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
CID 4206468
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534808
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653227
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3630605
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-phenylbutanamide
CID 55757427
N-(5-chloro-2-morpholin-4-ylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 3536832
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-propoxyphenoxy)acetamide
CID 55359272
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 55359522

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 55364878) is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is CCN1CCN(c2ccc(Cl)cc2NC(=O)CSc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is KTNXYMRLOJWTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4OS/c1-2-27-7-9-28(10-8-27)17-5-4-15(21)11-16(17)26-18(29)13-30-19-6-3-14(12-25-19)20(22,23)24/h3-6,11-12H,2,7-10,13H2,1H3,(H,26,29).
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 458.94 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 55364878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).