N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide

C21H17FN2OS2 — CID 6620668

IUPACN-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1
InChIInChI=1S/C21H17FN2OS2/c1-2-20(25)23-14-8-10-18-19(11-14)27-21(24-18)26-12-13-7-9-17(22)16-6-4-3-5-15(13)16/h3-11H,2,12H2,1H3,(H,23,25)
InChIKeyOXNVOPDUJWPBTP-UHFFFAOYSA-N
MW396.51 g/mol
LogP6.23
Rot. Bonds5

About N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide

N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide (PubChem CID 6620668) has the molecular formula C21H17FN2OS2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
PubChem CID6620668
Molecular FormulaC21H17FN2OS2
Molecular Weight396.51 g/mol
Exact Mass396.08
IUPAC NameN-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1
InChIInChI=1S/C21H17FN2OS2/c1-2-20(25)23-14-8-10-18-19(11-14)27-21(24-18)26-12-13-7-9-17(22)16-6-4-3-5-15(13)16/h3-11H,2,12H2,1H3,(H,23,25)
InChIKeyOXNVOPDUJWPBTP-UHFFFAOYSA-N
XLogP6.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
CID 22580286
4-chloro-N-[2-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23772022
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2524126

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide (CID 6620668) is N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1.
What is the InChIKey of N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is OXNVOPDUJWPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2OS2/c1-2-20(25)23-14-8-10-18-19(11-14)27-21(24-18)26-12-13-7-9-17(22)16-6-4-3-5-15(13)16/h3-11H,2,12H2,1H3,(H,23,25).
What are the key properties of N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide?
N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 396.51 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 6620668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).