2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C17H23N3OS2 — CID 97008397

IUPAC2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESCc1csc(C(C)(C)NCC(=O)N2CCC[C@H]2c2cccs2)n1
InChIInChI=1S/C17H23N3OS2/c1-12-11-23-16(19-12)17(2,3)18-10-15(21)20-8-4-6-13(20)14-7-5-9-22-14/h5,7,9,11,13,18H,4,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyFVHATDUTQOEMOQ-ZDUSSCGKSA-N
MW349.53 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 97008397) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID97008397
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESCc1csc(C(C)(C)NCC(=O)N2CCC[C@H]2c2cccs2)n1
InChIInChI=1S/C17H23N3OS2/c1-12-11-23-16(19-12)17(2,3)18-10-15(21)20-8-4-6-13(20)14-7-5-9-22-14/h5,7,9,11,13,18H,4,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyFVHATDUTQOEMOQ-ZDUSSCGKSA-N
XLogP3.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 97008397) is 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is Cc1csc(C(C)(C)NCC(=O)N2CCC[C@H]2c2cccs2)n1.
What is the InChIKey of 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is FVHATDUTQOEMOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-12-11-23-16(19-12)17(2,3)18-10-15(21)20-8-4-6-13(20)14-7-5-9-22-14/h5,7,9,11,13,18H,4,6,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 349.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97008397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).