N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide

C27H29N5O2S — CID 46221409

IUPACN,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)C(C)(C)C)sc1-c1cc(C(=O)NCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C27H29N5O2S/c1-18-23(35-26(29-18)30-25(34)27(2,3)4)22-15-21(24(33)28-16-19-11-7-5-8-12-19)31-32(22)17-20-13-9-6-10-14-20/h5-15H,16-17H2,1-4H3,(H,28,33)(H,29,30,34)
InChIKeyLDFAJSVTRLYHSP-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.28
Rot. Bonds7

About N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide

N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide (PubChem CID 46221409) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide
PubChem CID46221409
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)C(C)(C)C)sc1-c1cc(C(=O)NCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C27H29N5O2S/c1-18-23(35-26(29-18)30-25(34)27(2,3)4)22-15-21(24(33)28-16-19-11-7-5-8-12-19)31-32(22)17-20-13-9-6-10-14-20/h5-15H,16-17H2,1-4H3,(H,28,33)(H,29,30,34)
InChIKeyLDFAJSVTRLYHSP-UHFFFAOYSA-N
XLogP5.28
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
The IUPAC name of N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide (CID 46221409) is N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide is Cc1nc(NC(=O)C(C)(C)C)sc1-c1cc(C(=O)NCc2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
The InChIKey is LDFAJSVTRLYHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-18-23(35-26(29-18)30-25(34)27(2,3)4)22-15-21(24(33)28-16-19-11-7-5-8-12-19)31-32(22)17-20-13-9-6-10-14-20/h5-15H,16-17H2,1-4H3,(H,28,33)(H,29,30,34).
What are the key properties of N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 46221409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).