4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide

C22H24N4O2S — CID 91028713

IUPAC4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCCC(=O)N(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccsc1C
InChIInChI=1S/C22H24N4O2S/c1-3-21(27)26(20-10-13-29-15(20)2)14-19(23)16-4-6-17(7-5-16)22(28)25-18-8-11-24-12-9-18/h4-13,19H,3,14,23H2,1-2H3,(H,24,25,28)
InChIKeySKYKNEWVICENEX-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.15
Rot. Bonds7

About 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 91028713) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide
PubChem CID91028713
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCCC(=O)N(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccsc1C
InChIInChI=1S/C22H24N4O2S/c1-3-21(27)26(20-10-13-29-15(20)2)14-19(23)16-4-6-17(7-5-16)22(28)25-18-8-11-24-12-9-18/h4-13,19H,3,14,23H2,1-2H3,(H,24,25,28)
InChIKeySKYKNEWVICENEX-UHFFFAOYSA-N
XLogP4.15
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-amino-2-[methyl-[2-(4-methylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536439
4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 68668401
4-[1-amino-2-[methyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537423
4-[1-amino-3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536660
4-[1-amino-3-(N-ethyl-3,5-dimethoxyanilino)-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67537979
4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 87436838
4-[1-amino-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67535651
4-[1-amino-2-[(2-pyridin-4-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536954
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537116
N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 15983522

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 91028713) is 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide is CCC(=O)N(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccsc1C.
What is the InChIKey of 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide?
The InChIKey is SKYKNEWVICENEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-21(27)26(20-10-13-29-15(20)2)14-19(23)16-4-6-17(7-5-16)22(28)25-18-8-11-24-12-9-18/h4-13,19H,3,14,23H2,1-2H3,(H,24,25,28).
What are the key properties of 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide?
4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 408.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[(2-methylthiophen-3-yl)-propanoylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 91028713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).