2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide

C21H24N2O3S — CID 133244822

IUPAC2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C21H24N2O3S/c1-5-18(26-16-8-6-7-14(4)11-16)20(24)22-15-9-10-17-19(12-15)27-21(25)23(17)13(2)3/h6-13,18H,5H2,1-4H3,(H,22,24)
InChIKeyMSMHOLKZIKACQN-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.75
Rot. Bonds6

About 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide

2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (PubChem CID 133244822) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
PubChem CID133244822
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C21H24N2O3S/c1-5-18(26-16-8-6-7-14(4)11-16)20(24)22-15-9-10-17-19(12-15)27-21(25)23(17)13(2)3/h6-13,18H,5H2,1-4H3,(H,22,24)
InChIKeyMSMHOLKZIKACQN-UHFFFAOYSA-N
XLogP4.75
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 100559907
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 133244909
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100560006
(2R)-2-(2-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100556926
2-(3-methylphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189216
(2S)-2-(3,4-dimethylphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100532643
2-naphthalen-1-yloxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244800
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
N-(9-ethylcarbazol-3-yl)-2-(3-methylphenoxy)butanamide
CID 43905053
(2R)-2-(4-methoxyphenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100530558
N-(3,4-difluorophenyl)-2-(3-methylphenoxy)butanamide
CID 43905460
(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide (CID 133244822) is 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is CCC(Oc1cccc(C)c1)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C.
What is the InChIKey of 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is MSMHOLKZIKACQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-18(26-16-8-6-7-14(4)11-16)20(24)22-15-9-10-17-19(12-15)27-21(25)23(17)13(2)3/h6-13,18H,5H2,1-4H3,(H,22,24).
What are the key properties of 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide?
2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 384.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 133244822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).