1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

C22H27N5OS — CID 24790848

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESCCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)c(C)n1
InChIInChI=1S/C22H27N5OS/c1-3-27-13-19(16(2)25-27)12-26-10-4-5-18(11-26)22(28)24-20-8-6-17(7-9-20)21-14-29-15-23-21/h6-9,13-15,18H,3-5,10-12H2,1-2H3,(H,24,28)
InChIKeyBSBKJMQIYXUJSP-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.19
Rot. Bonds6

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide (PubChem CID 24790848) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
PubChem CID24790848
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESCCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)c(C)n1
InChIInChI=1S/C22H27N5OS/c1-3-27-13-19(16(2)25-27)12-26-10-4-5-18(11-26)22(28)24-20-8-6-17(7-9-20)21-14-29-15-23-21/h6-9,13-15,18H,3-5,10-12H2,1-2H3,(H,24,28)
InChIKeyBSBKJMQIYXUJSP-UHFFFAOYSA-N
XLogP4.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide (CID 24790848) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide is CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is BSBKJMQIYXUJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-3-27-13-19(16(2)25-27)12-26-10-4-5-18(11-26)22(28)24-20-8-6-17(7-9-20)21-14-29-15-23-21/h6-9,13-15,18H,3-5,10-12H2,1-2H3,(H,24,28).
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 24790848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).