N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

C20H22FN3OS — CID 131903948

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
SMILESCN(C)C(C(=O)NCCCc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3OS/c1-24(2)19(14-9-11-15(21)12-10-14)20(25)22-13-5-8-18-23-16-6-3-4-7-17(16)26-18/h3-4,6-7,9-12,19H,5,8,13H2,1-2H3,(H,22,25)
InChIKeyCBSPVKGRWHJHQV-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.79
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide (PubChem CID 131903948) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
PubChem CID131903948
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
SMILESCN(C)C(C(=O)NCCCc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3OS/c1-24(2)19(14-9-11-15(21)12-10-14)20(25)22-13-5-8-18-23-16-6-3-4-7-17(16)26-18/h3-4,6-7,9-12,19H,5,8,13H2,1-2H3,(H,22,25)
InChIKeyCBSPVKGRWHJHQV-UHFFFAOYSA-N
XLogP3.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 43071369
ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650040
N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46432293
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide
CID 46426520

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide (CID 131903948) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide is CN(C)C(C(=O)NCCCc1nc2ccccc2s1)c1ccc(F)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
The InChIKey is CBSPVKGRWHJHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-24(2)19(14-9-11-15(21)12-10-14)20(25)22-13-5-8-18-23-16-6-3-4-7-17(16)26-18/h3-4,6-7,9-12,19H,5,8,13H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide has a molecular weight of 371.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 131903948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).