N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

C17H24N6O2S — CID 138016055

IUPACN-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](N)[C@H](c3nccn3C)C2)cs1
InChIInChI=1S/C17H24N6O2S/c1-10(2)16(25)21-17-20-11(9-26-17)6-14(24)23-7-12(13(18)8-23)15-19-4-5-22(15)3/h4-5,9-10,12-13H,6-8,18H2,1-3H3,(H,20,21,25)/t12-,13-/m1/s1
InChIKeyOBAPWFAFXYACHC-CHWSQXEVSA-N
MW376.49 g/mol
LogP0.97
Rot. Bonds5

About N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 138016055) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID138016055
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC NameN-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](N)[C@H](c3nccn3C)C2)cs1
InChIInChI=1S/C17H24N6O2S/c1-10(2)16(25)21-17-20-11(9-26-17)6-14(24)23-7-12(13(18)8-23)15-19-4-5-22(15)3/h4-5,9-10,12-13H,6-8,18H2,1-3H3,(H,20,21,25)/t12-,13-/m1/s1
InChIKeyOBAPWFAFXYACHC-CHWSQXEVSA-N
XLogP0.97
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 120743933
N-[4-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 60560040
2-methyl-N-[4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119489393
N-[4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 120817223
N-cyclopropyl-1-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 55903005
2-methyl-N-[4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119539615
2-methyl-N-[4-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119543944
1-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 138016052
N-[4-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 55774566
N-[4-[2-[4-(benzenesulfonamido)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 55790845
N-[4-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 119627196
N-[4-[2-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 86819632

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 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) is N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](N)[C@H](c3nccn3C)C2)cs1.
What is the InChIKey of N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is OBAPWFAFXYACHC-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-10(2)16(25)21-17-20-11(9-26-17)6-14(24)23-7-12(13(18)8-23)15-19-4-5-22(15)3/h4-5,9-10,12-13H,6-8,18H2,1-3H3,(H,20,21,25)/t12-,13-/m1/s1.
What are the key properties of N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 376.49 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 138016055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).