N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine

C22H21FN6S2 — CID 155569467

IUPACN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C22H21FN6S2/c1-13-12-30-22(26-13)29-21-25-11-8-17(27-21)19-18(14-2-4-16(23)5-3-14)28-20(31-19)15-6-9-24-10-7-15/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,25,26,27,29)
InChIKeyGPIPTSYENVWCPR-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.38
Rot. Bonds5

About N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine

N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 155569467) has the molecular formula C22H21FN6S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID155569467
Molecular FormulaC22H21FN6S2
Molecular Weight452.58 g/mol
Exact Mass452.13
IUPAC NameN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C22H21FN6S2/c1-13-12-30-22(26-13)29-21-25-11-8-17(27-21)19-18(14-2-4-16(23)5-3-14)28-20(31-19)15-6-9-24-10-7-15/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,25,26,27,29)
InChIKeyGPIPTSYENVWCPR-UHFFFAOYSA-N
XLogP5.38
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine (CID 155569467) is N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine is Cc1csc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is GPIPTSYENVWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6S2/c1-13-12-30-22(26-13)29-21-25-11-8-17(27-21)19-18(14-2-4-16(23)5-3-14)28-20(31-19)15-6-9-24-10-7-15/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,25,26,27,29).
What are the key properties of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine?
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 452.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 155569467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).