3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride

C18H24Cl2N4S2 — CID 169005068

IUPAC3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
SMILESCCCCC1CN=C(SCC2=CSC3=Nc4ccccc4CN23)N1.Cl.Cl
InChIInChI=1S/C18H22N4S2.2ClH/c1-2-3-7-14-9-19-17(20-14)23-11-15-12-24-18-21-16-8-5-4-6-13(16)10-22(15)18;;/h4-6,8,12,14H,2-3,7,9-11H2,1H3,(H,19,20);2*1H
InChIKeyAMGUTJZAOHRHOG-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.17
Rot. Bonds5

About 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride

3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride (PubChem CID 169005068) has the molecular formula C18H24Cl2N4S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride.

Molecular Properties

Compound Name3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
PubChem CID169005068
Molecular FormulaC18H24Cl2N4S2
Molecular Weight431.46 g/mol
Exact Mass430.08
IUPAC Name3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
SMILESCCCCC1CN=C(SCC2=CSC3=Nc4ccccc4CN23)N1.Cl.Cl
InChIInChI=1S/C18H22N4S2.2ClH/c1-2-3-7-14-9-19-17(20-14)23-11-15-12-24-18-21-16-8-5-4-6-13(16)10-22(15)18;;/h4-6,8,12,14H,2-3,7,9-11H2,1H3,(H,19,20);2*1H
InChIKeyAMGUTJZAOHRHOG-UHFFFAOYSA-N
XLogP5.17
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The IUPAC name of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride (CID 169005068) is 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride.
What is the SMILES notation for 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The canonical SMILES for 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride is CCCCC1CN=C(SCC2=CSC3=Nc4ccccc4CN23)N1.Cl.Cl.
What is the InChIKey of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The InChIKey is AMGUTJZAOHRHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S2.2ClH/c1-2-3-7-14-9-19-17(20-14)23-11-15-12-24-18-21-16-8-5-4-6-13(16)10-22(15)18;;/h4-6,8,12,14H,2-3,7,9-11H2,1H3,(H,19,20);2*1H.
What are the key properties of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride has a molecular weight of 431.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride is sourced from PubChem (CID 169005068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).