3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C20H24N6O2S2 — CID 92637550

IUPAC3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1nc(C)c(C(=O)N2CCC(Cc3nn(C)cc3C(=O)Nc3nccs3)CC2)s1
InChIInChI=1S/C20H24N6O2S2/c1-12-17(30-13(2)22-12)19(28)26-7-4-14(5-8-26)10-16-15(11-25(3)24-16)18(27)23-20-21-6-9-29-20/h6,9,11,14H,4-5,7-8,10H2,1-3H3,(H,21,23,27)
InChIKeyQKBVNZJRBUDUEM-UHFFFAOYSA-N
MW444.59 g/mol
LogP3.30
Rot. Bonds5

About 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 92637550) has the molecular formula C20H24N6O2S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID92637550
Molecular FormulaC20H24N6O2S2
Molecular Weight444.59 g/mol
Exact Mass444.14
IUPAC Name3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1nc(C)c(C(=O)N2CCC(Cc3nn(C)cc3C(=O)Nc3nccs3)CC2)s1
InChIInChI=1S/C20H24N6O2S2/c1-12-17(30-13(2)22-12)19(28)26-7-4-14(5-8-26)10-16-15(11-25(3)24-16)18(27)23-20-21-6-9-29-20/h6,9,11,14H,4-5,7-8,10H2,1-3H3,(H,21,23,27)
InChIKeyQKBVNZJRBUDUEM-UHFFFAOYSA-N
XLogP3.30
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 92637550) is 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is Cc1nc(C)c(C(=O)N2CCC(Cc3nn(C)cc3C(=O)Nc3nccs3)CC2)s1.
What is the InChIKey of 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is QKBVNZJRBUDUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S2/c1-12-17(30-13(2)22-12)19(28)26-7-4-14(5-8-26)10-16-15(11-25(3)24-16)18(27)23-20-21-6-9-29-20/h6,9,11,14H,4-5,7-8,10H2,1-3H3,(H,21,23,27).
What are the key properties of 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 444.59 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 92637550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).