[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C21H25N3O3S — CID 110198486

IUPAC[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(C)c(C(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCCC2)s1
InChIInChI=1S/C21H25N3O3S/c1-14-19(28-15(2)22-14)21(26)24-13-17(27-16-8-4-3-5-9-16)12-18(24)20(25)23-10-6-7-11-23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyVATUZLOAJHPKDW-ROUUACIJSA-N
MW399.52 g/mol
LogP3.04
Rot. Bonds4

About [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 110198486) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID110198486
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(C)c(C(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCCC2)s1
InChIInChI=1S/C21H25N3O3S/c1-14-19(28-15(2)22-14)21(26)24-13-17(27-16-8-4-3-5-9-16)12-18(24)20(25)23-10-6-7-11-23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyVATUZLOAJHPKDW-ROUUACIJSA-N
XLogP3.04
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone 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

(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198272
[(2S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198448
[(2S,4S)-1-(4-methoxybenzoyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198878
[(2S,4S)-1-(pyridine-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198917
1-[(2S,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]ethanone
CID 110198184
morpholin-4-yl-[4-phenoxy-1-(pyridine-4-carbonyl)pyrrolidin-2-yl]methanone
CID 171142070
[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198924
[(2S,4S)-4-pyridin-3-yloxy-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198902
2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198473
[(2S,4S)-1-(furan-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198919
[(2S,4S)-1-(furan-3-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198873
1-[(2R,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]propan-1-one
CID 110196874

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 110198486) is [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is Cc1nc(C)c(C(=O)N2C[C@@H](Oc3ccccc3)C[C@H]2C(=O)N2CCCC2)s1.
What is the InChIKey of [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VATUZLOAJHPKDW-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-19(28-15(2)22-14)21(26)24-13-17(27-16-8-4-3-5-9-16)12-18(24)20(25)23-10-6-7-11-23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 399.52 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 110198486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).