(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C19H23F3N4O5S — CID 162803739

IUPAC(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21
InChIInChI=1S/C19H23F3N4O5S/c1-9(27)23-6-7-24-17(30)12-8-13(28)16(29)14-15(12)26(18(32)25-14)10-2-4-11(5-3-10)31-19(20,21)22/h2-5,12-16,28-29H,6-8H2,1H3,(H,23,27)(H,24,30)(H,25,32)/t12-,13+,14-,15+,16-/m0/s1
InChIKeyPFWUWKZVNVRVMW-NPJQDHAYSA-N
MW476.48 g/mol
LogP0.01
Rot. Bonds6

About (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 162803739) has the molecular formula C19H23F3N4O5S and a molecular weight of 476.48 g/mol. Its IUPAC name is (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID162803739
Molecular FormulaC19H23F3N4O5S
Molecular Weight476.48 g/mol
Exact Mass476.13
IUPAC Name(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21
InChIInChI=1S/C19H23F3N4O5S/c1-9(27)23-6-7-24-17(30)12-8-13(28)16(29)14-15(12)26(18(32)25-14)10-2-4-11(5-3-10)31-19(20,21)22/h2-5,12-16,28-29H,6-8H2,1H3,(H,23,27)(H,24,30)(H,25,32)/t12-,13+,14-,15+,16-/m0/s1
InChIKeyPFWUWKZVNVRVMW-NPJQDHAYSA-N
XLogP0.01
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 162803739) is (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is CC(=O)NCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21.
What is the InChIKey of (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is PFWUWKZVNVRVMW-NPJQDHAYSA-N. The full InChI is InChI=1S/C19H23F3N4O5S/c1-9(27)23-6-7-24-17(30)12-8-13(28)16(29)14-15(12)26(18(32)25-14)10-2-4-11(5-3-10)31-19(20,21)22/h2-5,12-16,28-29H,6-8H2,1H3,(H,23,27)(H,24,30)(H,25,32)/t12-,13+,14-,15+,16-/m0/s1.
What are the key properties of (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 0.01, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 162803739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).