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

C15H22N4S2 — CID 155166523

IUPAC3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
SMILESC1=C(CSC2=N[C@H]3CCCC[C@@H]3N2)N2CCCCN=C2S1
InChIInChI=1S/C15H22N4S2/c1-2-6-13-12(5-1)17-14(18-13)20-9-11-10-21-15-16-7-3-4-8-19(11)15/h10,12-13H,1-9H2,(H,17,18)/t12-,13-/m0/s1
InChIKeyQVFNEOLBKMFQQE-STQMWFEESA-N
MW322.50 g/mol
LogP3.03
Rot. Bonds2

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

3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine (PubChem CID 155166523) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine.

Molecular Properties

Compound Name3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
PubChem CID155166523
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
SMILESC1=C(CSC2=N[C@H]3CCCC[C@@H]3N2)N2CCCCN=C2S1
InChIInChI=1S/C15H22N4S2/c1-2-6-13-12(5-1)17-14(18-13)20-9-11-10-21-15-16-7-3-4-8-19(11)15/h10,12-13H,1-9H2,(H,17,18)/t12-,13-/m0/s1
InChIKeyQVFNEOLBKMFQQE-STQMWFEESA-N
XLogP3.03
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
The IUPAC name of 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine (CID 155166523) is 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine.
What is the SMILES notation for 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
The canonical SMILES for 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine is C1=C(CSC2=N[C@H]3CCCC[C@@H]3N2)N2CCCCN=C2S1.
What is the InChIKey of 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
The InChIKey is QVFNEOLBKMFQQE-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N4S2/c1-2-6-13-12(5-1)17-14(18-13)20-9-11-10-21-15-16-7-3-4-8-19(11)15/h10,12-13H,1-9H2,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine has a molecular weight of 322.50 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine is sourced from PubChem (CID 155166523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).