N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide

C18H17F2N3OS — CID 171529922

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide
SMILESCCC(C(=O)Nc1nc2c(F)cc(F)cc2s1)N(C)c1ccccc1
InChIInChI=1S/C18H17F2N3OS/c1-3-14(23(2)12-7-5-4-6-8-12)17(24)22-18-21-16-13(20)9-11(19)10-15(16)25-18/h4-10,14H,3H2,1-2H3,(H,21,22,24)
InChIKeyCEKSQIYYYHBESV-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.43
Rot. Bonds5

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide (PubChem CID 171529922) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide
PubChem CID171529922
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide
SMILESCCC(C(=O)Nc1nc2c(F)cc(F)cc2s1)N(C)c1ccccc1
InChIInChI=1S/C18H17F2N3OS/c1-3-14(23(2)12-7-5-4-6-8-12)17(24)22-18-21-16-13(20)9-11(19)10-15(16)25-18/h4-10,14H,3H2,1-2H3,(H,21,22,24)
InChIKeyCEKSQIYYYHBESV-UHFFFAOYSA-N
XLogP4.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanamide
CID 171529950
N-(4,6-difluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 2150798
(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662247
(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662245
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082419
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 7267144
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2-phenylphenoxy)acetamide
CID 7948603
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 9119417
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 16911522
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989031

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide (CID 171529922) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide is CCC(C(=O)Nc1nc2c(F)cc(F)cc2s1)N(C)c1ccccc1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide?
The InChIKey is CEKSQIYYYHBESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-3-14(23(2)12-7-5-4-6-8-12)17(24)22-18-21-16-13(20)9-11(19)10-15(16)25-18/h4-10,14H,3H2,1-2H3,(H,21,22,24).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide has a molecular weight of 361.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(N-methylanilino)butanamide is sourced from PubChem (CID 171529922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).