N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide

C21H14N4O3S — CID 146021832

IUPACN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide
SMILESO=C1COc2ccc(-c3csc(NC(=O)c4nccc5ccccc45)n3)cc2N1
InChIInChI=1S/C21H14N4O3S/c26-18-10-28-17-6-5-13(9-15(17)23-18)16-11-29-21(24-16)25-20(27)19-14-4-2-1-3-12(14)7-8-22-19/h1-9,11H,10H2,(H,23,26)(H,24,25,27)
InChIKeyKVJGCVZJASQXKW-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.94
Rot. Bonds3

About N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide

N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide (PubChem CID 146021832) has the molecular formula C21H14N4O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide
PubChem CID146021832
Molecular FormulaC21H14N4O3S
Molecular Weight402.44 g/mol
Exact Mass402.08
IUPAC NameN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide
SMILESO=C1COc2ccc(-c3csc(NC(=O)c4nccc5ccccc45)n3)cc2N1
InChIInChI=1S/C21H14N4O3S/c26-18-10-28-17-6-5-13(9-15(17)23-18)16-11-29-21(24-16)25-20(27)19-14-4-2-1-3-12(14)7-8-22-19/h1-9,11H,10H2,(H,23,26)(H,24,25,27)
InChIKeyKVJGCVZJASQXKW-UHFFFAOYSA-N
XLogP3.94
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]isoquinoline-1-carboxamide?
The IUPAC name of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide (CID 146021832) is N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide is O=C1COc2ccc(-c3csc(NC(=O)c4nccc5ccccc45)n3)cc2N1.
What is the InChIKey of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide?
The InChIKey is KVJGCVZJASQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S/c26-18-10-28-17-6-5-13(9-15(17)23-18)16-11-29-21(24-16)25-20(27)19-14-4-2-1-3-12(14)7-8-22-19/h1-9,11H,10H2,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide?
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 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]isoquinoline-1-carboxamide is sourced from PubChem (CID 146021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).