2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C24H30F3N5O2S — CID 22143308

IUPAC2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H30F3N5O2S/c1-2-35-17-6-3-15(4-7-17)12-30-20-9-10-29-13-21(20)32-22(33)14-31-23(34)18-11-16(24(25,26)27)5-8-19(18)28/h3-8,11,20-21,29-30H,2,9-10,12-14,28H2,1H3,(H,31,34)(H,32,33)
InChIKeyRTSIROWBBFPFHQ-UHFFFAOYSA-N
MW509.60 g/mol
LogP2.77
Rot. Bonds9

About 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143308) has the molecular formula C24H30F3N5O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143308
Molecular FormulaC24H30F3N5O2S
Molecular Weight509.60 g/mol
Exact Mass509.21
IUPAC Name2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIInChI=1S/C24H30F3N5O2S/c1-2-35-17-6-3-15(4-7-17)12-30-20-9-10-29-13-21(20)32-22(33)14-31-23(34)18-11-16(24(25,26)27)5-8-19(18)28/h3-8,11,20-21,29-30H,2,9-10,12-14,28H2,1H3,(H,31,34)(H,32,33)
InChIKeyRTSIROWBBFPFHQ-UHFFFAOYSA-N
XLogP2.77
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143308) is 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1.
What is the InChIKey of 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RTSIROWBBFPFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2S/c1-2-35-17-6-3-15(4-7-17)12-30-20-9-10-29-13-21(20)32-22(33)14-31-23(34)18-11-16(24(25,26)27)5-8-19(18)28/h3-8,11,20-21,29-30H,2,9-10,12-14,28H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 509.60 g/mol, XLogP of 2.77, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).