3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione

C16H15N3O3 — CID 175495909

IUPAC3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc3ncoc3c2)c(NC2CCCC2)c1=O
InChIInChI=1S/C16H15N3O3/c20-15-13(18-9-3-1-2-4-9)14(16(15)21)19-10-5-6-11-12(7-10)22-8-17-11/h5-9,18-19H,1-4H2
InChIKeyHGIOBDQWQCUKTA-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.52
Rot. Bonds4

About 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione

3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione (PubChem CID 175495909) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione
PubChem CID175495909
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc3ncoc3c2)c(NC2CCCC2)c1=O
InChIInChI=1S/C16H15N3O3/c20-15-13(18-9-3-1-2-4-9)14(16(15)21)19-10-5-6-11-12(7-10)22-8-17-11/h5-9,18-19H,1-4H2
InChIKeyHGIOBDQWQCUKTA-UHFFFAOYSA-N
XLogP2.52
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione (CID 175495909) is 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc3ncoc3c2)c(NC2CCCC2)c1=O.
What is the InChIKey of 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HGIOBDQWQCUKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-15-13(18-9-3-1-2-4-9)14(16(15)21)19-10-5-6-11-12(7-10)22-8-17-11/h5-9,18-19H,1-4H2.
What are the key properties of 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione?
3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 297.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).