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

C18H21FN2O2S — CID 78810496

IUPACN-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)N(Cc1ccccc1F)C1CC1)CS2
InChIInChI=1S/C18H21FN2O2S/c1-18-9-8-16(22)21(18)15(11-24-18)17(23)20(13-6-7-13)10-12-4-2-3-5-14(12)19/h2-5,13,15H,6-11H2,1H3
InChIKeyQDWOKMFEIPQDLQ-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.77
Rot. Bonds4

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

N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 78810496) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID78810496
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC NameN-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)N(Cc1ccccc1F)C1CC1)CS2
InChIInChI=1S/C18H21FN2O2S/c1-18-9-8-16(22)21(18)15(11-24-18)17(23)20(13-6-7-13)10-12-4-2-3-5-14(12)19/h2-5,13,15H,6-11H2,1H3
InChIKeyQDWOKMFEIPQDLQ-UHFFFAOYSA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 78810496) is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)N(Cc1ccccc1F)C1CC1)CS2.
What is the InChIKey of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is QDWOKMFEIPQDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-18-9-8-16(22)21(18)15(11-24-18)17(23)20(13-6-7-13)10-12-4-2-3-5-14(12)19/h2-5,13,15H,6-11H2,1H3.
What are the key properties of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 78810496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).