5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C22H26F3N7O2S — CID 58465051

IUPAC5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC(CN)CC3)c(N)s2)c(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N7O2S/c1-31-21(32-7-5-12(10-26)6-8-32)16(11-28-31)29-19(33)17-18(27)35-20(30-17)14-4-3-13(34-2)9-15(14)22(23,24)25/h3-4,9,11-12H,5-8,10,26-27H2,1-2H3,(H,29,33)
InChIKeyCNXKZKSTJAHNKJ-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.58
Rot. Bonds6

About 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 58465051) has the molecular formula C22H26F3N7O2S and a molecular weight of 509.56 g/mol. Its IUPAC name is 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID58465051
Molecular FormulaC22H26F3N7O2S
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Name5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC(CN)CC3)c(N)s2)c(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N7O2S/c1-31-21(32-7-5-12(10-26)6-8-32)16(11-28-31)29-19(33)17-18(27)35-20(30-17)14-4-3-13(34-2)9-15(14)22(23,24)25/h3-4,9,11-12H,5-8,10,26-27H2,1-2H3,(H,29,33)
InChIKeyCNXKZKSTJAHNKJ-UHFFFAOYSA-N
XLogP3.58
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 58465051) is 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC(CN)CC3)c(N)s2)c(C(F)(F)F)c1.
What is the InChIKey of 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CNXKZKSTJAHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2S/c1-31-21(32-7-5-12(10-26)6-8-32)16(11-28-31)29-19(33)17-18(27)35-20(30-17)14-4-3-13(34-2)9-15(14)22(23,24)25/h3-4,9,11-12H,5-8,10,26-27H2,1-2H3,(H,29,33).
What are the key properties of 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[4-(aminomethyl)piperidin-1-yl]-1-methylpyrazol-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58465051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).