1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea

C17H25N5O3S — CID 87639171

IUPAC1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)N(N)c1ccc(Oc2cnc(N)s2)c(COC)c1
InChIInChI=1S/C17H25N5O3S/c1-4-12(5-2)21-17(23)22(19)13-6-7-14(11(8-13)10-24-3)25-15-9-20-16(18)26-15/h6-9,12H,4-5,10,19H2,1-3H3,(H2,18,20)(H,21,23)
InChIKeyCOQIYPLYDJAAEQ-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.24
Rot. Bonds8

About 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea

1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea (PubChem CID 87639171) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea
PubChem CID87639171
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)N(N)c1ccc(Oc2cnc(N)s2)c(COC)c1
InChIInChI=1S/C17H25N5O3S/c1-4-12(5-2)21-17(23)22(19)13-6-7-14(11(8-13)10-24-3)25-15-9-20-16(18)26-15/h6-9,12H,4-5,10,19H2,1-3H3,(H2,18,20)(H,21,23)
InChIKeyCOQIYPLYDJAAEQ-UHFFFAOYSA-N
XLogP3.24
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea?
The IUPAC name of 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea (CID 87639171) is 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)N(N)c1ccc(Oc2cnc(N)s2)c(COC)c1.
What is the InChIKey of 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea?
The InChIKey is COQIYPLYDJAAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-4-12(5-2)21-17(23)22(19)13-6-7-14(11(8-13)10-24-3)25-15-9-20-16(18)26-15/h6-9,12H,4-5,10,19H2,1-3H3,(H2,18,20)(H,21,23).
What are the key properties of 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea?
1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea has a molecular weight of 379.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[4-[(2-amino-1,3-thiazol-5-yl)oxy]-3-(methoxymethyl)phenyl]-3-pentan-3-ylurea is sourced from PubChem (CID 87639171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).