2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide

C20H22F3N3O2S — CID 139293391

IUPAC2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide
SMILESCn1c(CC(=O)NC2CCOCC2)c2n(c1=S)C[C@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H22F3N3O2S/c1-25-15(9-17(27)24-12-4-6-28-7-5-12)16-8-11(10-26(16)20(25)29)18-13(21)2-3-14(22)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,27)/t11-/m1/s1
InChIKeyKHQKAGUGIWXMQO-LLVKDONJSA-N
MW425.48 g/mol
LogP3.15
Rot. Bonds4

About 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide

2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide (PubChem CID 139293391) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide
PubChem CID139293391
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide
SMILESCn1c(CC(=O)NC2CCOCC2)c2n(c1=S)C[C@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H22F3N3O2S/c1-25-15(9-17(27)24-12-4-6-28-7-5-12)16-8-11(10-26(16)20(25)29)18-13(21)2-3-14(22)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,27)/t11-/m1/s1
InChIKeyKHQKAGUGIWXMQO-LLVKDONJSA-N
XLogP3.15
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide (CID 139293391) is 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide is Cn1c(CC(=O)NC2CCOCC2)c2n(c1=S)C[C@H](c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide?
The InChIKey is KHQKAGUGIWXMQO-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-25-15(9-17(27)24-12-4-6-28-7-5-12)16-8-11(10-26(16)20(25)29)18-13(21)2-3-14(22)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,27)/t11-/m1/s1.
What are the key properties of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide?
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 425.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 139293391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).