2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid

C21H23F2N3O2S — CID 90843662

IUPAC2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
SMILESCCCCN(CCN(Cc1ccc(F)c(F)c1)c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C21H23F2N3O2S/c1-2-3-10-25(21(27)28)11-12-26(14-15-8-9-16(22)17(23)13-15)20-24-18-6-4-5-7-19(18)29-20/h4-9,13H,2-3,10-12,14H2,1H3,(H,27,28)
InChIKeyMNNRVSXJEHHJMI-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.36
Rot. Bonds9

About 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid

2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid (PubChem CID 90843662) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
PubChem CID90843662
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
SMILESCCCCN(CCN(Cc1ccc(F)c(F)c1)c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C21H23F2N3O2S/c1-2-3-10-25(21(27)28)11-12-26(14-15-8-9-16(22)17(23)13-15)20-24-18-6-4-5-7-19(18)29-20/h4-9,13H,2-3,10-12,14H2,1H3,(H,27,28)
InChIKeyMNNRVSXJEHHJMI-UHFFFAOYSA-N
XLogP5.36
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 141167965
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
CID 58694897
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
CID 58694900
2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236294
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 8670579
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 7294762

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid (CID 90843662) is 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid is CCCCN(CCN(Cc1ccc(F)c(F)c1)c1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid?
The InChIKey is MNNRVSXJEHHJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-2-3-10-25(21(27)28)11-12-26(14-15-8-9-16(22)17(23)13-15)20-24-18-6-4-5-7-19(18)29-20/h4-9,13H,2-3,10-12,14H2,1H3,(H,27,28).
What are the key properties of 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid?
2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid has a molecular weight of 419.50 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid is sourced from PubChem (CID 90843662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).