N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide

C28H27N7O2S — CID 138584985

IUPACN-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4nccs4)C4CCN(Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C28H27N7O2S/c1-20-30-31-26(37-20)22-8-5-9-24(18-22)34-16-12-25(32-34)35(28(36)27-29-13-17-38-27)23-10-14-33(15-11-23)19-21-6-3-2-4-7-21/h2-9,12-13,16-18,23H,10-11,14-15,19H2,1H3
InChIKeyLKMAZENQDJPAOZ-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.00
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide

N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 138584985) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID138584985
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4nccs4)C4CCN(Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C28H27N7O2S/c1-20-30-31-26(37-20)22-8-5-9-24(18-22)34-16-12-25(32-34)35(28(36)27-29-13-17-38-27)23-10-14-33(15-11-23)19-21-6-3-2-4-7-21/h2-9,12-13,16-18,23H,10-11,14-15,19H2,1H3
InChIKeyLKMAZENQDJPAOZ-UHFFFAOYSA-N
XLogP5.00
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide (CID 138584985) is N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide is Cc1nnc(-c2cccc(-n3ccc(N(C(=O)c4nccs4)C4CCN(Cc5ccccc5)CC4)n3)c2)o1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is LKMAZENQDJPAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-20-30-31-26(37-20)22-8-5-9-24(18-22)34-16-12-25(32-34)35(28(36)27-29-13-17-38-27)23-10-14-33(15-11-23)19-21-6-3-2-4-7-21/h2-9,12-13,16-18,23H,10-11,14-15,19H2,1H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 138584985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).