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

C28H27N7O2S — CID 138584988

IUPACN-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,2-thiazole-5-carboxamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4ccns4)C4CCN(Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C28H27N7O2S/c1-20-30-31-27(37-20)22-8-5-9-24(18-22)34-17-13-26(32-34)35(28(36)25-10-14-29-38-25)23-11-15-33(16-12-23)19-21-6-3-2-4-7-21/h2-10,13-14,17-18,23H,11-12,15-16,19H2,1H3
InChIKeyGRTSKBCCFGRZHS-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]-1,2-thiazole-5-carboxamide

N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,2-thiazole-5-carboxamide (PubChem CID 138584988) 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]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,2-thiazole-5-carboxamide
PubChem CID138584988
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]-1,2-thiazole-5-carboxamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4ccns4)C4CCN(Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C28H27N7O2S/c1-20-30-31-27(37-20)22-8-5-9-24(18-22)34-17-13-26(32-34)35(28(36)25-10-14-29-38-25)23-11-15-33(16-12-23)19-21-6-3-2-4-7-21/h2-10,13-14,17-18,23H,11-12,15-16,19H2,1H3
InChIKeyGRTSKBCCFGRZHS-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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Related Compounds

US10577360, Example 84
CID 138585076
US10577360, Example 146
CID 138605727
US10577360, Example 118
CID 132010092
US10577360, Example 50
CID 132010325
US10577360, Example 69
CID 132011038
US10577360, Example 126
CID 132035760
US10577360, Example 25
CID 132036132
US10577360, Example 43
CID 138584985
US10577360, Example 138
CID 138585047
US10577360, Example 113
CID 138585055
US10577360, Example 151
CID 138585072
US10577360, Example 86
CID 138585195

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]-1,2-thiazole-5-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]-1,2-thiazole-5-carboxamide (CID 138584988) is N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,2-thiazole-5-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]-1,2-thiazole-5-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]-1,2-thiazole-5-carboxamide is Cc1nnc(-c2cccc(-n3ccc(N(C(=O)c4ccns4)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]-1,2-thiazole-5-carboxamide?
The InChIKey is GRTSKBCCFGRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-20-30-31-27(37-20)22-8-5-9-24(18-22)34-17-13-26(32-34)35(28(36)25-10-14-29-38-25)23-11-15-33(16-12-23)19-21-6-3-2-4-7-21/h2-10,13-14,17-18,23H,11-12,15-16,19H2,1H3.
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]-1,2-thiazole-5-carboxamide?
N-(1-benzylpiperidin-4-yl)-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]-1,2-thiazole-5-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]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 138584988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).