1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine

C17H20N4S2 — CID 169004864

IUPAC1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine
SMILESCC1(C)CN=C(SCC2=CSC3=NCc4ccccc4CN23)N1
InChIInChI=1S/C17H20N4S2/c1-17(2)11-19-15(20-17)22-9-14-10-23-16-18-7-12-5-3-4-6-13(12)8-21(14)16/h3-6,10H,7-9,11H2,1-2H3,(H,19,20)
InChIKeyUWCBAYXSGQSADF-UHFFFAOYSA-N
MW344.51 g/mol
LogP3.42
Rot. Bonds2

About 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine

1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine (PubChem CID 169004864) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine.

Molecular Properties

Compound Name1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine
PubChem CID169004864
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine
SMILESCC1(C)CN=C(SCC2=CSC3=NCc4ccccc4CN23)N1
InChIInChI=1S/C17H20N4S2/c1-17(2)11-19-15(20-17)22-9-14-10-23-16-18-7-12-5-3-4-6-13(12)8-21(14)16/h3-6,10H,7-9,11H2,1-2H3,(H,19,20)
InChIKeyUWCBAYXSGQSADF-UHFFFAOYSA-N
XLogP3.42
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?
The IUPAC name of 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine (CID 169004864) is 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine.
What is the SMILES notation for 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?
The canonical SMILES for 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine is CC1(C)CN=C(SCC2=CSC3=NCc4ccccc4CN23)N1.
What is the InChIKey of 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?
The InChIKey is UWCBAYXSGQSADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-17(2)11-19-15(20-17)22-9-14-10-23-16-18-7-12-5-3-4-6-13(12)8-21(14)16/h3-6,10H,7-9,11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine?
1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine has a molecular weight of 344.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine is sourced from PubChem (CID 169004864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).