[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

C18H27N5O3S — CID 8935296

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1csc(NCCC(C)C)n1
InChIInChI=1S/C18H27N5O3S/c1-10(2)7-8-19-18-20-14(9-27-18)17(25)26-13(5)16(24)21-15-11(3)22-23(6)12(15)4/h9-10,13H,7-8H2,1-6H3,(H,19,20)(H,21,24)/t13-/m1/s1
InChIKeyFAPNWNFCVGGWPJ-CYBMUJFWSA-N
MW393.51 g/mol
LogP3.14
Rot. Bonds8

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 8935296) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
PubChem CID8935296
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1csc(NCCC(C)C)n1
InChIInChI=1S/C18H27N5O3S/c1-10(2)7-8-19-18-20-14(9-27-18)17(25)26-13(5)16(24)21-15-11(3)22-23(6)12(15)4/h9-10,13H,7-8H2,1-6H3,(H,19,20)(H,21,24)/t13-/m1/s1
InChIKeyFAPNWNFCVGGWPJ-CYBMUJFWSA-N
XLogP3.14
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (CID 8935296) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1csc(NCCC(C)C)n1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is FAPNWNFCVGGWPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-10(2)7-8-19-18-20-14(9-27-18)17(25)26-13(5)16(24)21-15-11(3)22-23(6)12(15)4/h9-10,13H,7-8H2,1-6H3,(H,19,20)(H,21,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8935296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).