N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide

C24H22N6O3S — CID 171484078

IUPACN-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)C(C(=O)NC(C)(C)C)c2ccn[nH]2)cs1
InChIInChI=1S/C24H22N6O3S/c1-5-20-27-18(13-34-20)23(32)30(16-8-6-15(7-9-16)19-12-25-14-33-19)21(17-10-11-26-29-17)22(31)28-24(2,3)4/h1,6-14,21H,2-4H3,(H,26,29)(H,28,31)
InChIKeyIFDQNFOKFYHBEI-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.81
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 171484078) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID171484078
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)C(C(=O)NC(C)(C)C)c2ccn[nH]2)cs1
InChIInChI=1S/C24H22N6O3S/c1-5-20-27-18(13-34-20)23(32)30(16-8-6-15(7-9-16)19-12-25-14-33-19)21(17-10-11-26-29-17)22(31)28-24(2,3)4/h1,6-14,21H,2-4H3,(H,26,29)(H,28,31)
InChIKeyIFDQNFOKFYHBEI-UHFFFAOYSA-N
XLogP3.81
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 171484078) is N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)C(C(=O)NC(C)(C)C)c2ccn[nH]2)cs1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IFDQNFOKFYHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-5-20-27-18(13-34-20)23(32)30(16-8-6-15(7-9-16)19-12-25-14-33-19)21(17-10-11-26-29-17)22(31)28-24(2,3)4/h1,6-14,21H,2-4H3,(H,26,29)(H,28,31).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171484078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).