2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide

C18H20F3N3O2S — CID 163750848

IUPAC2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
SMILESCn1c(CC(=O)NC2COC2)c2n(c1=S)C[C@H](C1=C(F)C(F)=CCC1F)C2
InChIInChI=1S/C18H20F3N3O2S/c1-23-13(5-15(25)22-10-7-26-8-10)14-4-9(6-24(14)18(23)27)16-11(19)2-3-12(20)17(16)21/h3,9-11H,2,4-8H2,1H3,(H,22,25)/t9-,11?/m1/s1
InChIKeyLPVZTMFRBOEMLI-BFHBGLAWSA-N
MW399.44 g/mol
LogP2.60
Rot. Bonds4

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

2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide (PubChem CID 163750848) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
PubChem CID163750848
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
SMILESCn1c(CC(=O)NC2COC2)c2n(c1=S)C[C@H](C1=C(F)C(F)=CCC1F)C2
InChIInChI=1S/C18H20F3N3O2S/c1-23-13(5-15(25)22-10-7-26-8-10)14-4-9(6-24(14)18(23)27)16-11(19)2-3-12(20)17(16)21/h3,9-11H,2,4-8H2,1H3,(H,22,25)/t9-,11?/m1/s1
InChIKeyLPVZTMFRBOEMLI-BFHBGLAWSA-N
XLogP2.60
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
CID 154638370
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 139293550
3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxan-3-yl]propanamide
CID 139293646
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-ylmethyl)acetamide
CID 154638458
N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 154638402
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxetan-3-yl)acetamide
CID 139294599
N-(1-cyanocyclopropyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139294228
2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680756
2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide
CID 139294236
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxan-4-yl)acetamide
CID 139293961
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide
CID 139293531
N-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139294258

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
The IUPAC name of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide (CID 163750848) is 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide.
What is the SMILES notation for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
The canonical SMILES for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide is Cn1c(CC(=O)NC2COC2)c2n(c1=S)C[C@H](C1=C(F)C(F)=CCC1F)C2.
What is the InChIKey of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
The InChIKey is LPVZTMFRBOEMLI-BFHBGLAWSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-23-13(5-15(25)22-10-7-26-8-10)14-4-9(6-24(14)18(23)27)16-11(19)2-3-12(20)17(16)21/h3,9-11H,2,4-8H2,1H3,(H,22,25)/t9-,11?/m1/s1.
What are the key properties of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide?
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide has a molecular weight of 399.44 g/mol, XLogP of 2.60, 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-trifluorocyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 163750848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).