4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C28H29FN4S — CID 10390073

IUPAC4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C28H29FN4S/c1-19(20-6-4-3-5-7-20)31-25-18-23(12-15-30-25)27-26(21-8-10-24(29)11-9-21)32-28(34-27)22-13-16-33(2)17-14-22/h3-12,15,18-19,22H,13-14,16-17H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyHJEPFPDXSFKWQH-IBGZPJMESA-N
MW472.63 g/mol
LogP6.99
Rot. Bonds6

About 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 10390073) has the molecular formula C28H29FN4S and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID10390073
Molecular FormulaC28H29FN4S
Molecular Weight472.63 g/mol
Exact Mass472.21
IUPAC Name4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C28H29FN4S/c1-19(20-6-4-3-5-7-20)31-25-18-23(12-15-30-25)27-26(21-8-10-24(29)11-9-21)32-28(34-27)22-13-16-33(2)17-14-22/h3-12,15,18-19,22H,13-14,16-17H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyHJEPFPDXSFKWQH-IBGZPJMESA-N
XLogP6.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 10390073) is 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is C[C@H](Nc1cc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is HJEPFPDXSFKWQH-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29FN4S/c1-19(20-6-4-3-5-7-20)31-25-18-23(12-15-30-25)27-26(21-8-10-24(29)11-9-21)32-28(34-27)22-13-16-33(2)17-14-22/h3-12,15,18-19,22H,13-14,16-17H2,1-2H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 472.63 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 10390073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).