2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine

C21H31N5O2S — CID 68836017

IUPAC2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCN1CCCS1(O)O
InChIInChI=1S/C21H31N5O2S/c1-2-3-11-18-24-19-20(16-9-4-5-10-17(16)23-21(19)22)26(18)14-7-6-12-25-13-8-15-29(25,27)28/h4-5,9-10,27-28H,2-3,6-8,11-15H2,1H3,(H2,22,23)
InChIKeyQKOJWTPMOVGLOM-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.66
Rot. Bonds8

About 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine

2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 68836017) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine
PubChem CID68836017
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCN1CCCS1(O)O
InChIInChI=1S/C21H31N5O2S/c1-2-3-11-18-24-19-20(16-9-4-5-10-17(16)23-21(19)22)26(18)14-7-6-12-25-13-8-15-29(25,27)28/h4-5,9-10,27-28H,2-3,6-8,11-15H2,1H3,(H2,22,23)
InChIKeyQKOJWTPMOVGLOM-UHFFFAOYSA-N
XLogP4.66
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine (CID 68836017) is 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN1CCCS1(O)O.
What is the InChIKey of 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is QKOJWTPMOVGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-2-3-11-18-24-19-20(16-9-4-5-10-17(16)23-21(19)22)26(18)14-7-6-12-25-13-8-15-29(25,27)28/h4-5,9-10,27-28H,2-3,6-8,11-15H2,1H3,(H2,22,23).
What are the key properties of 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine?
2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 417.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 68836017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).