1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea

C13H17N5O3S — CID 2745427

IUPAC1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea
SMILESCc1cc(-c2nc(C)c(C(=O)NNC(=O)NC(C)C)s2)no1
InChIInChI=1S/C13H17N5O3S/c1-6(2)14-13(20)17-16-11(19)10-8(4)15-12(22-10)9-5-7(3)21-18-9/h5-6H,1-4H3,(H,16,19)(H2,14,17,20)
InChIKeyVHCFJSLLQNGAFE-UHFFFAOYSA-N
MW323.38 g/mol
LogP1.77
Rot. Bonds3

About 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea

1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea (PubChem CID 2745427) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea
PubChem CID2745427
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea
SMILESCc1cc(-c2nc(C)c(C(=O)NNC(=O)NC(C)C)s2)no1
InChIInChI=1S/C13H17N5O3S/c1-6(2)14-13(20)17-16-11(19)10-8(4)15-12(22-10)9-5-7(3)21-18-9/h5-6H,1-4H3,(H,16,19)(H2,14,17,20)
InChIKeyVHCFJSLLQNGAFE-UHFFFAOYSA-N
XLogP1.77
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea (CID 2745427) is 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea is Cc1cc(-c2nc(C)c(C(=O)NNC(=O)NC(C)C)s2)no1.
What is the InChIKey of 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea?
The InChIKey is VHCFJSLLQNGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-6(2)14-13(20)17-16-11(19)10-8(4)15-12(22-10)9-5-7(3)21-18-9/h5-6H,1-4H3,(H,16,19)(H2,14,17,20).
What are the key properties of 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea?
1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea has a molecular weight of 323.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazole-5-carbonyl]amino]-3-propan-2-ylurea is sourced from PubChem (CID 2745427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).