6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine

C22H23ClFN5S2 — CID 130283411

IUPAC6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine
SMILESCCc1nc2ccc(NSCCCCl)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H23ClFN5S2/c1-3-18-21(29-13-17(9-10-20(29)25-18)27-31-12-4-11-23)28(2)22-26-19(14-30-22)15-5-7-16(24)8-6-15/h5-10,13-14,27H,3-4,11-12H2,1-2H3
InChIKeyYYOJBTSNXJCQSL-UHFFFAOYSA-N
MW476.05 g/mol
LogP6.62
Rot. Bonds9

About 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine

6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine (PubChem CID 130283411) has the molecular formula C22H23ClFN5S2 and a molecular weight of 476.05 g/mol. Its IUPAC name is 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine
PubChem CID130283411
Molecular FormulaC22H23ClFN5S2
Molecular Weight476.05 g/mol
Exact Mass475.11
IUPAC Name6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine
SMILESCCc1nc2ccc(NSCCCCl)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H23ClFN5S2/c1-3-18-21(29-13-17(9-10-20(29)25-18)27-31-12-4-11-23)28(2)22-26-19(14-30-22)15-5-7-16(24)8-6-15/h5-10,13-14,27H,3-4,11-12H2,1-2H3
InChIKeyYYOJBTSNXJCQSL-UHFFFAOYSA-N
XLogP6.62
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.05
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine?
The IUPAC name of 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine (CID 130283411) is 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine.
What is the SMILES notation for 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine?
The canonical SMILES for 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine is CCc1nc2ccc(NSCCCCl)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine?
The InChIKey is YYOJBTSNXJCQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5S2/c1-3-18-21(29-13-17(9-10-20(29)25-18)27-31-12-4-11-23)28(2)22-26-19(14-30-22)15-5-7-16(24)8-6-15/h5-10,13-14,27H,3-4,11-12H2,1-2H3.
What are the key properties of 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine?
6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine has a molecular weight of 476.05 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloropropylsulfanyl)-2-ethyl-3-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-N-methylimidazo[1,2-a]pyridine-3,6-diamine is sourced from PubChem (CID 130283411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).