N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide

C29H31N3O4S — CID 143537020

IUPACN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide
SMILESC=C(C)c1cc(N(C(=O)C2CC2)c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)ccc1OCCCCC
InChIInChI=1S/C29H31N3O4S/c1-4-5-6-13-35-25-12-10-21(15-22(25)18(2)3)32(28(34)19-7-8-19)29-31-24(17-37-29)20-9-11-26-23(14-20)30-27(33)16-36-26/h9-12,14-15,17,19H,2,4-8,13,16H2,1,3H3,(H,30,33)
InChIKeyAWIJOGXLDOFNKV-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.82
Rot. Bonds10

About N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide

N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide (PubChem CID 143537020) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide
PubChem CID143537020
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC NameN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide
SMILESC=C(C)c1cc(N(C(=O)C2CC2)c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)ccc1OCCCCC
InChIInChI=1S/C29H31N3O4S/c1-4-5-6-13-35-25-12-10-21(15-22(25)18(2)3)32(28(34)19-7-8-19)29-31-24(17-37-29)20-9-11-26-23(14-20)30-27(33)16-36-26/h9-12,14-15,17,19H,2,4-8,13,16H2,1,3H3,(H,30,33)
InChIKeyAWIJOGXLDOFNKV-UHFFFAOYSA-N
XLogP6.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide?
The IUPAC name of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide (CID 143537020) is N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide?
The canonical SMILES for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide is C=C(C)c1cc(N(C(=O)C2CC2)c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)ccc1OCCCCC.
What is the InChIKey of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide?
The InChIKey is AWIJOGXLDOFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-4-5-6-13-35-25-12-10-21(15-22(25)18(2)3)32(28(34)19-7-8-19)29-31-24(17-37-29)20-9-11-26-23(14-20)30-27(33)16-36-26/h9-12,14-15,17,19H,2,4-8,13,16H2,1,3H3,(H,30,33).
What are the key properties of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide?
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide has a molecular weight of 517.65 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-N-(4-pentoxy-3-prop-1-en-2-ylphenyl)cyclopropanecarboxamide is sourced from PubChem (CID 143537020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).