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2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

C17H27N3O2S — CID 72880854

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H]2CN(C3CCOCC3)C[C@@H]2C(C)C)cs1
InChIInChI=1S/C17H27N3O2S/c1-11(2)14-8-20(13-4-6-22-7-5-13)9-15(14)19-17(21)16-10-23-12(3)18-16/h10-11,13-15H,4-9H2,1-3H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyYPVMRXKQDDWRAS-CABCVRRESA-N
MW337.49 g/mol
LogP2.32
Rot. Bonds4

About 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 72880854) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID72880854
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H]2CN(C3CCOCC3)C[C@@H]2C(C)C)cs1
InChIInChI=1S/C17H27N3O2S/c1-11(2)14-8-20(13-4-6-22-7-5-13)9-15(14)19-17(21)16-10-23-12(3)18-16/h10-11,13-15H,4-9H2,1-3H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyYPVMRXKQDDWRAS-CABCVRRESA-N
XLogP2.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 72880854) is 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N[C@H]2CN(C3CCOCC3)C[C@@H]2C(C)C)cs1.
What is the InChIKey of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is YPVMRXKQDDWRAS-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-11(2)14-8-20(13-4-6-22-7-5-13)9-15(14)19-17(21)16-10-23-12(3)18-16/h10-11,13-15H,4-9H2,1-3H3,(H,19,21)/t14-,15+/m1/s1.
What are the key properties of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72880854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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