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

C22H26ClN7O3 — CID 135186876

IUPAC2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIInChI=1S/C22H26ClN7O3/c1-28(2)12-20(31)29-7-5-16(6-8-29)30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32)
InChIKeyLCXGOCLJMHCEKC-UHFFFAOYSA-N
MW471.95 g/mol
LogP2.75
Rot. Bonds6

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

2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 135186876) has the molecular formula C22H26ClN7O3 and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID135186876
Molecular FormulaC22H26ClN7O3
Molecular Weight471.95 g/mol
Exact Mass471.18
IUPAC Name2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIInChI=1S/C22H26ClN7O3/c1-28(2)12-20(31)29-7-5-16(6-8-29)30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32)
InChIKeyLCXGOCLJMHCEKC-UHFFFAOYSA-N
XLogP2.75
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 135186876) is 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide is CN(C)CC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.
What is the InChIKey of 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is LCXGOCLJMHCEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O3/c1-28(2)12-20(31)29-7-5-16(6-8-29)30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32).
What are the key properties of 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-chloro-5-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135186876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).