N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride

C21H28ClN3O2S — CID 119478213

IUPACN-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1
InChIInChI=1S/C21H27N3O2S.ClH/c22-16-9-11-17(12-10-16)24-21(26)15-4-1-5-18(14-15)23-20(25)8-2-6-19-7-3-13-27-19;/h1,3-5,7,13-14,16-17H,2,6,8-12,22H2,(H,23,25)(H,24,26);1H
InChIKeyPVMZEJBVZCWEMU-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.13
Rot. Bonds7

About N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride

N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride (PubChem CID 119478213) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
PubChem CID119478213
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC NameN-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1
InChIInChI=1S/C21H27N3O2S.ClH/c22-16-9-11-17(12-10-16)24-21(26)15-4-1-5-18(14-15)23-20(25)8-2-6-19-7-3-13-27-19;/h1,3-5,7,13-14,16-17H,2,6,8-12,22H2,(H,23,25)(H,24,26);1H
InChIKeyPVMZEJBVZCWEMU-UHFFFAOYSA-N
XLogP4.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119376176
N-(1-pyrimidin-2-ylpiperidin-4-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55961440
N-(2-aminoethyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119384896
N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723372
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119412713
N-(2-amino-2-methylpropyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119629762
N-[4-[3-(cyclopropylcarbamoyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 26110881
N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
N-(4-aminocyclohexyl)-3-(thiophen-2-ylmethoxy)benzamide;hydrochloride
CID 119478873
N-cyclopropyl-3-(5-hydroxypentanoylamino)benzamide
CID 79199370
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 119486542
(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
CID 119238490

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride (CID 119478213) is N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride is Cl.NC1CCC(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride?
The InChIKey is PVMZEJBVZCWEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.ClH/c22-16-9-11-17(12-10-16)24-21(26)15-4-1-5-18(14-15)23-20(25)8-2-6-19-7-3-13-27-19;/h1,3-5,7,13-14,16-17H,2,6,8-12,22H2,(H,23,25)(H,24,26);1H.
What are the key properties of N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride?
N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride is sourced from PubChem (CID 119478213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).