2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide

C18H22FN3O2S — CID 118791445

IUPAC2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide
SMILESNCCCOc1ccc(F)cc1C(=O)NCc1nc2c(s1)CCCC2
InChIInChI=1S/C18H22FN3O2S/c19-12-6-7-15(24-9-3-8-20)13(10-12)18(23)21-11-17-22-14-4-1-2-5-16(14)25-17/h6-7,10H,1-5,8-9,11,20H2,(H,21,23)
InChIKeyNKCVMELCHQABKS-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.82
Rot. Bonds7

About 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide

2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide (PubChem CID 118791445) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide
PubChem CID118791445
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide
SMILESNCCCOc1ccc(F)cc1C(=O)NCc1nc2c(s1)CCCC2
InChIInChI=1S/C18H22FN3O2S/c19-12-6-7-15(24-9-3-8-20)13(10-12)18(23)21-11-17-22-14-4-1-2-5-16(14)25-17/h6-7,10H,1-5,8-9,11,20H2,(H,21,23)
InChIKeyNKCVMELCHQABKS-UHFFFAOYSA-N
XLogP2.82
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide?
The IUPAC name of 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide (CID 118791445) is 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide.
What is the SMILES notation for 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide?
The canonical SMILES for 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide is NCCCOc1ccc(F)cc1C(=O)NCc1nc2c(s1)CCCC2.
What is the InChIKey of 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide?
The InChIKey is NKCVMELCHQABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c19-12-6-7-15(24-9-3-8-20)13(10-12)18(23)21-11-17-22-14-4-1-2-5-16(14)25-17/h6-7,10H,1-5,8-9,11,20H2,(H,21,23).
What are the key properties of 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide?
2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide has a molecular weight of 363.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-5-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide is sourced from PubChem (CID 118791445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).