N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

C27H31ClFN5S2 — CID 130283381

IUPACN-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(C3CCN(SCCCCl)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C27H31ClFN5S2/c1-3-23-26(32(2)27-31-24(18-35-27)20-5-8-22(29)9-6-20)34-17-21(7-10-25(34)30-23)19-11-14-33(15-12-19)36-16-4-13-28/h5-10,17-19H,3-4,11-16H2,1-2H3
InChIKeyQSTXJHJLDARROA-UHFFFAOYSA-N
MW544.17 g/mol
LogP7.38
Rot. Bonds9

About N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 130283381) has the molecular formula C27H31ClFN5S2 and a molecular weight of 544.17 g/mol. Its IUPAC name is N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
PubChem CID130283381
Molecular FormulaC27H31ClFN5S2
Molecular Weight544.17 g/mol
Exact Mass543.17
IUPAC NameN-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(C3CCN(SCCCCl)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C27H31ClFN5S2/c1-3-23-26(32(2)27-31-24(18-35-27)20-5-8-22(29)9-6-20)34-17-21(7-10-25(34)30-23)19-11-14-33(15-12-19)36-16-4-13-28/h5-10,17-19H,3-4,11-16H2,1-2H3
InChIKeyQSTXJHJLDARROA-UHFFFAOYSA-N
XLogP7.38
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.17
LogP ≤ 57.38
H-Bond Donors ≤ 50
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 N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (CID 130283381) is N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is CCc1nc2ccc(C3CCN(SCCCCl)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is QSTXJHJLDARROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5S2/c1-3-23-26(32(2)27-31-24(18-35-27)20-5-8-22(29)9-6-20)34-17-21(7-10-25(34)30-23)19-11-14-33(15-12-19)36-16-4-13-28/h5-10,17-19H,3-4,11-16H2,1-2H3.
What are the key properties of N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 544.17 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(3-chloropropylsulfanyl)piperidin-4-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 130283381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).