6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one

C18H17N5O2S — CID 51119370

IUPAC6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCc1csc(-c2ncccn2)n1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17N5O2S/c1-11(12-3-4-15-14(7-12)23-16(24)9-25-15)21-8-13-10-26-18(22-13)17-19-5-2-6-20-17/h2-7,10-11,21H,8-9H2,1H3,(H,23,24)
InChIKeySNCWYDMLPQZJLE-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.78
Rot. Bonds5

About 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one

6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 51119370) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID51119370
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCc1csc(-c2ncccn2)n1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17N5O2S/c1-11(12-3-4-15-14(7-12)23-16(24)9-25-15)21-8-13-10-26-18(22-13)17-19-5-2-6-20-17/h2-7,10-11,21H,8-9H2,1H3,(H,23,24)
InChIKeySNCWYDMLPQZJLE-UHFFFAOYSA-N
XLogP2.78
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 126769124
6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568
6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 55621153
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61475042
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one (CID 51119370) is 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one is CC(NCc1csc(-c2ncccn2)n1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SNCWYDMLPQZJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-11(12-3-4-15-14(7-12)23-16(24)9-25-15)21-8-13-10-26-18(22-13)17-19-5-2-6-20-17/h2-7,10-11,21H,8-9H2,1H3,(H,23,24).
What are the key properties of 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 367.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 51119370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).