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

C21H20FN7S2 — CID 155517212

IUPACN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)s1
InChIInChI=1S/C21H20FN7S2/c1-12-28-29-21(30-12)27-20-24-11-8-16(25-20)18-17(13-2-4-15(22)5-3-13)26-19(31-18)14-6-9-23-10-7-14/h2-5,8,11,14,23H,6-7,9-10H2,1H3,(H,24,25,27,29)
InChIKeyGKQIAYLHELLDNZ-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.78
Rot. Bonds5

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

N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 155517212) has the molecular formula C21H20FN7S2 and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID155517212
Molecular FormulaC21H20FN7S2
Molecular Weight453.57 g/mol
Exact Mass453.12
IUPAC NameN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)s1
InChIInChI=1S/C21H20FN7S2/c1-12-28-29-21(30-12)27-20-24-11-8-16(25-20)18-17(13-2-4-15(22)5-3-13)26-19(31-18)14-6-9-23-10-7-14/h2-5,8,11,14,23H,6-7,9-10H2,1H3,(H,24,25,27,29)
InChIKeyGKQIAYLHELLDNZ-UHFFFAOYSA-N
XLogP4.78
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 155517212) is N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-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]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)s1.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is GKQIAYLHELLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7S2/c1-12-28-29-21(30-12)27-20-24-11-8-16(25-20)18-17(13-2-4-15(22)5-3-13)26-19(31-18)14-6-9-23-10-7-14/h2-5,8,11,14,23H,6-7,9-10H2,1H3,(H,24,25,27,29).
What are the key properties of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 453.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 155517212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).