(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

C17H24N4S2 — CID 162532337

IUPAC(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESC1=C(CSC2=N[C@@H]3CCCC[C@@H]3N2)N2C(=N[C@H]3CCCC[C@H]32)S1
InChIInChI=1S/C17H24N4S2/c1-2-6-13-12(5-1)18-16(19-13)22-9-11-10-23-17-20-14-7-3-4-8-15(14)21(11)17/h10,12-15H,1-9H2,(H,18,19)/t12-,13+,14-,15+/m0/s1
InChIKeyNKTGATJCXZOFFG-LJISPDSOSA-N
MW348.54 g/mol
LogP3.56
Rot. Bonds2

About (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 162532337) has the molecular formula C17H24N4S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID162532337
Molecular FormulaC17H24N4S2
Molecular Weight348.54 g/mol
Exact Mass348.14
IUPAC Name(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESC1=C(CSC2=N[C@@H]3CCCC[C@@H]3N2)N2C(=N[C@H]3CCCC[C@H]32)S1
InChIInChI=1S/C17H24N4S2/c1-2-6-13-12(5-1)18-16(19-13)22-9-11-10-23-17-20-14-7-3-4-8-15(14)21(11)17/h10,12-15H,1-9H2,(H,18,19)/t12-,13+,14-,15+/m0/s1
InChIKeyNKTGATJCXZOFFG-LJISPDSOSA-N
XLogP3.56
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 162532337) is (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is C1=C(CSC2=N[C@@H]3CCCC[C@@H]3N2)N2C(=N[C@H]3CCCC[C@H]32)S1.
What is the InChIKey of (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is NKTGATJCXZOFFG-LJISPDSOSA-N. The full InChI is InChI=1S/C17H24N4S2/c1-2-6-13-12(5-1)18-16(19-13)22-9-11-10-23-17-20-14-7-3-4-8-15(14)21(11)17/h10,12-15H,1-9H2,(H,18,19)/t12-,13+,14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 348.54 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 162532337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).