3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide

C16H25N5OS — CID 50954475

IUPAC3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nn(C)c(C)c1CN(CCC(=O)Nc1nccs1)C(C)C
InChIInChI=1S/C16H25N5OS/c1-11(2)21(10-14-12(3)19-20(5)13(14)4)8-6-15(22)18-16-17-7-9-23-16/h7,9,11H,6,8,10H2,1-5H3,(H,17,18,22)
InChIKeyCRXXGQXWFACWEX-UHFFFAOYSA-N
MW335.48 g/mol
LogP2.73
Rot. Bonds7

About 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide

3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 50954475) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID50954475
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nn(C)c(C)c1CN(CCC(=O)Nc1nccs1)C(C)C
InChIInChI=1S/C16H25N5OS/c1-11(2)21(10-14-12(3)19-20(5)13(14)4)8-6-15(22)18-16-17-7-9-23-16/h7,9,11H,6,8,10H2,1-5H3,(H,17,18,22)
InChIKeyCRXXGQXWFACWEX-UHFFFAOYSA-N
XLogP2.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide (CID 50954475) is 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide is Cc1nn(C)c(C)c1CN(CCC(=O)Nc1nccs1)C(C)C.
What is the InChIKey of 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is CRXXGQXWFACWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-11(2)21(10-14-12(3)19-20(5)13(14)4)8-6-15(22)18-16-17-7-9-23-16/h7,9,11H,6,8,10H2,1-5H3,(H,17,18,22).
What are the key properties of 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide?
3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 335.48 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 50954475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).