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N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride

C17H25ClFN3O2S — CID 119478124

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1CCC(N)CC1.Cl
InChIInChI=1S/C17H24FN3O2S.ClH/c1-11(17(23)21-15-8-4-13(19)5-9-15)24-10-16(22)20-14-6-2-12(18)3-7-14;/h2-3,6-7,11,13,15H,4-5,8-10,19H2,1H3,(H,20,22)(H,21,23);1H
InChIKeySTSMNHRYHSXTAJ-UHFFFAOYSA-N
MW389.92 g/mol
LogP2.69
Rot. Bonds6

About N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride

N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride (PubChem CID 119478124) has the molecular formula C17H25ClFN3O2S and a molecular weight of 389.92 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
PubChem CID119478124
Molecular FormulaC17H25ClFN3O2S
Molecular Weight389.92 g/mol
Exact Mass389.13
IUPAC NameN-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1CCC(N)CC1.Cl
InChIInChI=1S/C17H24FN3O2S.ClH/c1-11(17(23)21-15-8-4-13(19)5-9-15)24-10-16(22)20-14-6-2-12(18)3-7-14;/h2-3,6-7,11,13,15H,4-5,8-10,19H2,1H3,(H,20,22)(H,21,23);1H
InChIKeySTSMNHRYHSXTAJ-UHFFFAOYSA-N
XLogP2.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride (CID 119478124) is N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1CCC(N)CC1.Cl.
What is the InChIKey of N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
The InChIKey is STSMNHRYHSXTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2S.ClH/c1-11(17(23)21-15-8-4-13(19)5-9-15)24-10-16(22)20-14-6-2-12(18)3-7-14;/h2-3,6-7,11,13,15H,4-5,8-10,19H2,1H3,(H,20,22)(H,21,23);1H.
What are the key properties of N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride has a molecular weight of 389.92 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 119478124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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