1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide

C21H32N6OS — CID 155542106

IUPAC1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C(C)(C)C
InChIInChI=1S/C21H32N6OS/c1-14-16(13-22-27(14)21(2,3)4)18(28)24-20-23-17(15-7-6-8-15)19(29-20)26-11-9-25(5)10-12-26/h13,15H,6-12H2,1-5H3,(H,23,24,28)
InChIKeyXXMPVCYKUFBEQL-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.67
Rot. Bonds4

About 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide

1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 155542106) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide
PubChem CID155542106
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C(C)(C)C
InChIInChI=1S/C21H32N6OS/c1-14-16(13-22-27(14)21(2,3)4)18(28)24-20-23-17(15-7-6-8-15)19(29-20)26-11-9-25(5)10-12-26/h13,15H,6-12H2,1-5H3,(H,23,24,28)
InChIKeyXXMPVCYKUFBEQL-UHFFFAOYSA-N
XLogP3.67
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide (CID 155542106) is 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is XXMPVCYKUFBEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-14-16(13-22-27(14)21(2,3)4)18(28)24-20-23-17(15-7-6-8-15)19(29-20)26-11-9-25(5)10-12-26/h13,15H,6-12H2,1-5H3,(H,23,24,28).
What are the key properties of 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide?
1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 416.60 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155542106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).