N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride

C20H26ClN3O2S — CID 119483467

IUPACN-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-13(2)15-3-5-16(6-4-15)18(24)22-19-17(8-10-26-19)20(25)23-9-7-14(11-21)12-23;/h3-6,8,10,13-14H,7,9,11-12,21H2,1-2H3,(H,22,24);1H
InChIKeyALAABHLRXUXLBJ-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.97
Rot. Bonds5

About N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride

N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride (PubChem CID 119483467) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
PubChem CID119483467
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC NameN-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2CCC(CN)C2)cc1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-13(2)15-3-5-16(6-4-15)18(24)22-19-17(8-10-26-19)20(25)23-9-7-14(11-21)12-23;/h3-6,8,10,13-14H,7,9,11-12,21H2,1-2H3,(H,22,24);1H
InChIKeyALAABHLRXUXLBJ-UHFFFAOYSA-N
XLogP3.97
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride
CID 119409444
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 119485689
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide;hydrochloride
CID 119485706
N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide
CID 120655851
N-[3-(4-methylidenepiperidine-1-carbonyl)thiophen-2-yl]-4-propan-2-ylbenzamide
CID 56575769
N-[3-[4-(aminomethyl)piperidine-1-carbonyl]thiophen-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 119423582
N-(4-aminocyclohexyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 119474628
4-ethyl-N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 119648185
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone;hydrochloride
CID 119413093
2-[(4-propan-2-ylbenzoyl)amino]-N-pyrrolidin-3-ylthiophene-3-carboxamide
CID 119449720
N-(4-hydroxycyclohexyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 60587824
N-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 60554679

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride (CID 119483467) is N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride is CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2CCC(CN)C2)cc1.Cl.
What is the InChIKey of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride?
The InChIKey is ALAABHLRXUXLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.ClH/c1-13(2)15-3-5-16(6-4-15)18(24)22-19-17(8-10-26-19)20(25)23-9-7-14(11-21)12-23;/h3-6,8,10,13-14H,7,9,11-12,21H2,1-2H3,(H,22,24);1H.
What are the key properties of N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride?
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride has a molecular weight of 407.97 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 119483467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).