N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide

C21H21N7O3S — CID 23642173

IUPACN-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide
SMILESCc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1
InChIInChI=1S/C21H21N7O3S/c1-13-12-17(27-31-13)25-18(29)8-10-22-20(30)26-21-24-14(2)19(32-21)15-4-6-16(7-5-15)28-11-3-9-23-28/h3-7,9,11-12H,8,10H2,1-2H3,(H,25,27,29)(H2,22,24,26,30)
InChIKeyXBNSDTLFWKORGH-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.75
Rot. Bonds7

About N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide

N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide (PubChem CID 23642173) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide
PubChem CID23642173
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide
SMILESCc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1
InChIInChI=1S/C21H21N7O3S/c1-13-12-17(27-31-13)25-18(29)8-10-22-20(30)26-21-24-14(2)19(32-21)15-4-6-16(7-5-15)28-11-3-9-23-28/h3-7,9,11-12H,8,10H2,1-2H3,(H,25,27,29)(H2,22,24,26,30)
InChIKeyXBNSDTLFWKORGH-UHFFFAOYSA-N
XLogP3.75
TPSA126.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide (CID 23642173) is N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide is Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide?
The InChIKey is XBNSDTLFWKORGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-13-12-17(27-31-13)25-18(29)8-10-22-20(30)26-21-24-14(2)19(32-21)15-4-6-16(7-5-15)28-11-3-9-23-28/h3-7,9,11-12H,8,10H2,1-2H3,(H,25,27,29)(H2,22,24,26,30).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide?
N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide has a molecular weight of 451.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanamide is sourced from PubChem (CID 23642173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).