5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

C25H27BrFN5O2S2 — CID 78426845

IUPAC5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(Br)s1
InChIInChI=1S/C25H27BrFN5O2S2/c1-4-20-24(30(2)25-29-22(23(26)35-25)17-5-8-19(27)9-6-17)32-15-18(7-10-21(32)28-20)16-11-13-31(14-12-16)36(3,33)34/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyATFQRRQFGVGREC-UHFFFAOYSA-N
MW592.56 g/mol
LogP5.83
Rot. Bonds6

About 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 78426845) has the molecular formula C25H27BrFN5O2S2 and a molecular weight of 592.56 g/mol. Its IUPAC name is 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
PubChem CID78426845
Molecular FormulaC25H27BrFN5O2S2
Molecular Weight592.56 g/mol
Exact Mass591.08
IUPAC Name5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(Br)s1
InChIInChI=1S/C25H27BrFN5O2S2/c1-4-20-24(30(2)25-29-22(23(26)35-25)17-5-8-19(27)9-6-17)32-15-18(7-10-21(32)28-20)16-11-13-31(14-12-16)36(3,33)34/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyATFQRRQFGVGREC-UHFFFAOYSA-N
XLogP5.83
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (CID 78426845) is 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(Br)s1.
What is the InChIKey of 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is ATFQRRQFGVGREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN5O2S2/c1-4-20-24(30(2)25-29-22(23(26)35-25)17-5-8-19(27)9-6-17)32-15-18(7-10-21(32)28-20)16-11-13-31(14-12-16)36(3,33)34/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 592.56 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 78426845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).