2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide

C18H17FN4O2S2 — CID 24607672

IUPAC2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESCSc1nc2ccc(NC(=O)CNC(=O)NCc3ccc(F)cc3)cc2s1
InChIInChI=1S/C18H17FN4O2S2/c1-26-18-23-14-7-6-13(8-15(14)27-18)22-16(24)10-21-17(25)20-9-11-2-4-12(19)5-3-11/h2-8H,9-10H2,1H3,(H,22,24)(H2,20,21,25)
InChIKeyIGSGRTJFVJEKIW-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.60
Rot. Bonds6

About 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide

2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 24607672) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID24607672
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC Name2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide
SMILESCSc1nc2ccc(NC(=O)CNC(=O)NCc3ccc(F)cc3)cc2s1
InChIInChI=1S/C18H17FN4O2S2/c1-26-18-23-14-7-6-13(8-15(14)27-18)22-16(24)10-21-17(25)20-9-11-2-4-12(19)5-3-11/h2-8H,9-10H2,1H3,(H,22,24)(H2,20,21,25)
InChIKeyIGSGRTJFVJEKIW-UHFFFAOYSA-N
XLogP3.60
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 26850823
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24605652
3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-N-methylbenzamide
CID 46585354
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212
2-[4-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]-N-methylacetamide
CID 86923315
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 24605074
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide (CID 24607672) is 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide is CSc1nc2ccc(NC(=O)CNC(=O)NCc3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is IGSGRTJFVJEKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c1-26-18-23-14-7-6-13(8-15(14)27-18)22-16(24)10-21-17(25)20-9-11-2-4-12(19)5-3-11/h2-8H,9-10H2,1H3,(H,22,24)(H2,20,21,25).
What are the key properties of 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide?
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 404.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 24607672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).