N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide

C23H27ClFN3OS2 — CID 43965625

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(F)cc3)nc12
InChIInChI=1S/C23H27ClFN3OS2/c1-16-14-17(24)15-20-22(16)26-23(31-20)28(12-5-11-27(2)3)21(29)6-4-13-30-19-9-7-18(25)8-10-19/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeyMBPWZUCYDQKZOX-UHFFFAOYSA-N
MW480.07 g/mol
LogP6.25
Rot. Bonds10

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 43965625) has the molecular formula C23H27ClFN3OS2 and a molecular weight of 480.07 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID43965625
Molecular FormulaC23H27ClFN3OS2
Molecular Weight480.07 g/mol
Exact Mass479.13
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(F)cc3)nc12
InChIInChI=1S/C23H27ClFN3OS2/c1-16-14-17(24)15-20-22(16)26-23(31-20)28(12-5-11-27(2)3)21(29)6-4-13-30-19-9-7-18(25)8-10-19/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeyMBPWZUCYDQKZOX-UHFFFAOYSA-N
XLogP6.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.07
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide
CID 43965624
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 43963100
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44932535
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44929130
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 43963085
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide
CID 43965607
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 25319102
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44932501
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937829
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937563
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931833

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide (CID 43965625) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCCSc3ccc(F)cc3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is MBPWZUCYDQKZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3OS2/c1-16-14-17(24)15-20-22(16)26-23(31-20)28(12-5-11-27(2)3)21(29)6-4-13-30-19-9-7-18(25)8-10-19/h7-10,14-15H,4-6,11-13H2,1-3H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 480.07 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 43965625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).