N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride

C20H28Cl2N4O2S — CID 120743933

IUPACN-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
SMILESCC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1.Cl.Cl
InChIInChI=1S/C20H26N4O2S.2ClH/c1-13(2)19(26)23-20-22-16(12-27-20)8-18(25)24-10-15(9-21)17(11-24)14-6-4-3-5-7-14;;/h3-7,12-13,15,17H,8-11,21H2,1-2H3,(H,22,23,26);2*1H/t15-,17+;;/m1../s1
InChIKeyYULZUYBHTUKFEI-CKDKJTBNSA-N
MW459.44 g/mol
LogP3.32
Rot. Bonds6

About N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride

N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride (PubChem CID 120743933) has the molecular formula C20H28Cl2N4O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
PubChem CID120743933
Molecular FormulaC20H28Cl2N4O2S
Molecular Weight459.44 g/mol
Exact Mass458.13
IUPAC NameN-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
SMILESCC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1.Cl.Cl
InChIInChI=1S/C20H26N4O2S.2ClH/c1-13(2)19(26)23-20-22-16(12-27-20)8-18(25)24-10-15(9-21)17(11-24)14-6-4-3-5-7-14;;/h3-7,12-13,15,17H,8-11,21H2,1-2H3,(H,22,23,26);2*1H/t15-,17+;;/m1../s1
InChIKeyYULZUYBHTUKFEI-CKDKJTBNSA-N
XLogP3.32
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 138016055
N-[4-[2-[4-(benzenesulfonamido)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 55790845
N-[4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 120817223
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
N-[4-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 60560040
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120742827
2-methyl-N-[4-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119543944
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one;hydrochloride
CID 120742640
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
2-methyl-N-[4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119539615
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride?
The IUPAC name of N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride (CID 120743933) is N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride is CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1.Cl.Cl.
What is the InChIKey of N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride?
The InChIKey is YULZUYBHTUKFEI-CKDKJTBNSA-N. The full InChI is InChI=1S/C20H26N4O2S.2ClH/c1-13(2)19(26)23-20-22-16(12-27-20)8-18(25)24-10-15(9-21)17(11-24)14-6-4-3-5-7-14;;/h3-7,12-13,15,17H,8-11,21H2,1-2H3,(H,22,23,26);2*1H/t15-,17+;;/m1../s1.
What are the key properties of N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride?
N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride has a molecular weight of 459.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride is sourced from PubChem (CID 120743933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).