N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

C30H38FN7S2 — CID 155469612

IUPACN-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(N3CCN(SCCCN4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H38FN7S2/c1-3-26-29(34(2)30-33-27(22-39-30)23-7-9-24(31)10-8-23)38-21-25(11-12-28(38)32-26)36-16-18-37(19-17-36)40-20-6-15-35-13-4-5-14-35/h7-12,21-22H,3-6,13-20H2,1-2H3
InChIKeyCYFHUBHFLHYAOH-UHFFFAOYSA-N
MW579.82 g/mol
LogP6.18
Rot. Bonds10

About N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 155469612) has the molecular formula C30H38FN7S2 and a molecular weight of 579.82 g/mol. Its IUPAC name is N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
PubChem CID155469612
Molecular FormulaC30H38FN7S2
Molecular Weight579.82 g/mol
Exact Mass579.26
IUPAC NameN-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(N3CCN(SCCCN4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H38FN7S2/c1-3-26-29(34(2)30-33-27(22-39-30)23-7-9-24(31)10-8-23)38-21-25(11-12-28(38)32-26)36-16-18-37(19-17-36)40-20-6-15-35-13-4-5-14-35/h7-12,21-22H,3-6,13-20H2,1-2H3
InChIKeyCYFHUBHFLHYAOH-UHFFFAOYSA-N
XLogP6.18
TPSA43.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (CID 155469612) is N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is CCc1nc2ccc(N3CCN(SCCCN4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is CYFHUBHFLHYAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7S2/c1-3-26-29(34(2)30-33-27(22-39-30)23-7-9-24(31)10-8-23)38-21-25(11-12-28(38)32-26)36-16-18-37(19-17-36)40-20-6-15-35-13-4-5-14-35/h7-12,21-22H,3-6,13-20H2,1-2H3.
What are the key properties of N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 579.82 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-6-[4-(3-pyrrolidin-1-ylpropylsulfanyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 155469612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).