3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide

C21H25N3O3S — CID 21001957

IUPAC3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)CCC4CCCCC4)n3)cc2NC1=O
InChIInChI=1S/C21H25N3O3S/c1-13-20(26)22-16-11-15(8-9-18(16)27-13)17-12-28-21(23-17)24-19(25)10-7-14-5-3-2-4-6-14/h8-9,11-14H,2-7,10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKBIQZMOIBKHFLS-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.83
Rot. Bonds5

About 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide

3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 21001957) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID21001957
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)CCC4CCCCC4)n3)cc2NC1=O
InChIInChI=1S/C21H25N3O3S/c1-13-20(26)22-16-11-15(8-9-18(16)27-13)17-12-28-21(23-17)24-19(25)10-7-14-5-3-2-4-6-14/h8-9,11-14H,2-7,10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKBIQZMOIBKHFLS-UHFFFAOYSA-N
XLogP4.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclohexyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995330
4-amino-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 82033953
3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995483
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyclohexylpropanamide
CID 3342805
N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]methanesulfonamide
CID 42227420
N-[4-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]methanesulfonamide
CID 42227421
6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116968053
N-(4-acetyl-1,3-thiazol-2-yl)-3-cyclohexylpropanamide
CID 24634046
3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
CID 146021892
3-cyclopentyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 8873226
4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 21001962

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide (CID 21001957) is 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide is CC1Oc2ccc(-c3csc(NC(=O)CCC4CCCCC4)n3)cc2NC1=O.
What is the InChIKey of 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is KBIQZMOIBKHFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13-20(26)22-16-11-15(8-9-18(16)27-13)17-12-28-21(23-17)24-19(25)10-7-14-5-3-2-4-6-14/h8-9,11-14H,2-7,10H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide?
3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 399.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 21001957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).