7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C15H23F3N4O2S — CID 120812133

IUPAC7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCC(N1CCNCC1)C(F)(F)F)CS2
InChIInChI=1S/C15H23F3N4O2S/c1-14-3-2-12(23)22(14)10(9-25-14)13(24)20-8-11(15(16,17)18)21-6-4-19-5-7-21/h10-11,19H,2-9H2,1H3,(H,20,24)
InChIKeyWPQBDBKLZZTARR-UHFFFAOYSA-N
MW380.44 g/mol
LogP0.39
Rot. Bonds4

About 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 120812133) has the molecular formula C15H23F3N4O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID120812133
Molecular FormulaC15H23F3N4O2S
Molecular Weight380.44 g/mol
Exact Mass380.15
IUPAC Name7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCC(N1CCNCC1)C(F)(F)F)CS2
InChIInChI=1S/C15H23F3N4O2S/c1-14-3-2-12(23)22(14)10(9-25-14)13(24)20-8-11(15(16,17)18)21-6-4-19-5-7-21/h10-11,19H,2-9H2,1H3,(H,20,24)
InChIKeyWPQBDBKLZZTARR-UHFFFAOYSA-N
XLogP0.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 120812133) is 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)NCC(N1CCNCC1)C(F)(F)F)CS2.
What is the InChIKey of 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is WPQBDBKLZZTARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S/c1-14-3-2-12(23)22(14)10(9-25-14)13(24)20-8-11(15(16,17)18)21-6-4-19-5-7-21/h10-11,19H,2-9H2,1H3,(H,20,24).
What are the key properties of 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 120812133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).