3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one

C13H22N4O2S — CID 95726071

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCc2csc(N)n2)C1
InChIInChI=1S/C13H22N4O2S/c1-16(2)8-13(19)5-6-17(9-13)11(18)4-3-10-7-20-12(14)15-10/h7,19H,3-6,8-9H2,1-2H3,(H2,14,15)/t13-/m0/s1
InChIKeyNJBRIUXVVGIQMN-ZDUSSCGKSA-N
MW298.41 g/mol
LogP0.18
Rot. Bonds5

About 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one

3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 95726071) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID95726071
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCN(C)C[C@@]1(O)CCN(C(=O)CCc2csc(N)n2)C1
InChIInChI=1S/C13H22N4O2S/c1-16(2)8-13(19)5-6-17(9-13)11(18)4-3-10-7-20-12(14)15-10/h7,19H,3-6,8-9H2,1-2H3,(H2,14,15)/t13-/m0/s1
InChIKeyNJBRIUXVVGIQMN-ZDUSSCGKSA-N
XLogP0.18
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-amino-1,3-thiazol-4-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]propan-1-one
CID 95719680
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 124968832
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
CID 110108763
3-(2-amino-1,3-thiazol-4-yl)-1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]propan-1-one
CID 138385355
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 124998626
(5R)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97151866
3-(2-amino-1,3-thiazol-4-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one
CID 163316647
3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
CID 124955283
9-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56906703
(5R)-9-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95720663
3-(2-amino-1,3-thiazol-4-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 162626101
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 125012347

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 95726071) is 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one is CN(C)C[C@@]1(O)CCN(C(=O)CCc2csc(N)n2)C1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is NJBRIUXVVGIQMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-16(2)8-13(19)5-6-17(9-13)11(18)4-3-10-7-20-12(14)15-10/h7,19H,3-6,8-9H2,1-2H3,(H2,14,15)/t13-/m0/s1.
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 298.41 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).