2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide

C37H40Cl2N12O4 — CID 158642622

IUPAC2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCNCC4)c3)ccc2Cl)co1
InChIInChI=1S/C19H21ClN6O2.C18H19ClN6O2/c1-25-6-4-14(5-7-25)26-10-13(9-22-26)12-2-3-15(20)16(8-12)23-18(27)17-11-28-19(21)24-17;19-14-2-1-11(7-15(14)23-17(26)16-10-27-18(20)24-16)12-8-22-25(9-12)13-3-5-21-6-4-13/h2-3,8-11,14H,4-7H2,1H3,(H2,21,24)(H,23,27);1-2,7-10,13,21H,3-6H2,(H2,20,24)(H,23,26)
InChIKeyIAORAHWSSJANBB-UHFFFAOYSA-N
MW787.71 g/mol
LogP6.24
Rot. Bonds8

About 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 158642622) has the molecular formula C37H40Cl2N12O4 and a molecular weight of 787.71 g/mol. Its IUPAC name is 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID158642622
Molecular FormulaC37H40Cl2N12O4
Molecular Weight787.71 g/mol
Exact Mass786.27
IUPAC Name2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCNCC4)c3)ccc2Cl)co1
InChIInChI=1S/C19H21ClN6O2.C18H19ClN6O2/c1-25-6-4-14(5-7-25)26-10-13(9-22-26)12-2-3-15(20)16(8-12)23-18(27)17-11-28-19(21)24-17;19-14-2-1-11(7-15(14)23-17(26)16-10-27-18(20)24-16)12-8-22-25(9-12)13-3-5-21-6-4-13/h2-3,8-11,14H,4-7H2,1H3,(H2,21,24)(H,23,27);1-2,7-10,13,21H,3-6H2,(H2,20,24)(H,23,26)
InChIKeyIAORAHWSSJANBB-UHFFFAOYSA-N
XLogP6.24
TPSA213.21 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.71
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide (CID 158642622) is 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide is CN1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCNCC4)c3)ccc2Cl)co1.
What is the InChIKey of 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is IAORAHWSSJANBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2.C18H19ClN6O2/c1-25-6-4-14(5-7-25)26-10-13(9-22-26)12-2-3-15(20)16(8-12)23-18(27)17-11-28-19(21)24-17;19-14-2-1-11(7-15(14)23-17(26)16-10-27-18(20)24-16)12-8-22-25(9-12)13-3-5-21-6-4-13/h2-3,8-11,14H,4-7H2,1H3,(H2,21,24)(H,23,27);1-2,7-10,13,21H,3-6H2,(H2,20,24)(H,23,26).
What are the key properties of 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 787.71 g/mol, XLogP of 6.24, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-chloro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide;2-amino-N-[2-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 158642622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).