N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide

C26H26FN3O2S2 — CID 46264103

IUPACN-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2S2/c27-18-1-3-19(4-2-18)28-23(31)14-33-25-30-21-6-5-20(10-22(21)34-25)29-24(32)26-11-15-7-16(12-26)9-17(8-15)13-26/h1-6,10,15-17H,7-9,11-14H2,(H,28,31)(H,29,32)
InChIKeyNWXGIYPZPGVQEP-UHFFFAOYSA-N
MW495.65 g/mol
LogP6.32
Rot. Bonds6

About N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide

N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide (PubChem CID 46264103) has the molecular formula C26H26FN3O2S2 and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
PubChem CID46264103
Molecular FormulaC26H26FN3O2S2
Molecular Weight495.65 g/mol
Exact Mass495.15
IUPAC NameN-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2S2/c27-18-1-3-19(4-2-18)28-23(31)14-33-25-30-21-6-5-20(10-22(21)34-25)29-24(32)26-11-15-7-16(12-26)9-17(8-15)13-26/h1-6,10,15-17H,7-9,11-14H2,(H,28,31)(H,29,32)
InChIKeyNWXGIYPZPGVQEP-UHFFFAOYSA-N
XLogP6.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide with MolForge

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Related Compounds

N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 3220514
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819752
N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 42448441
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
CID 46264031
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 24607672
N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 4302508
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide (CID 46264103) is N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide is O=C(CSc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)Nc1ccc(F)cc1.
What is the InChIKey of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
The InChIKey is NWXGIYPZPGVQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S2/c27-18-1-3-19(4-2-18)28-23(31)14-33-25-30-21-6-5-20(10-22(21)34-25)29-24(32)26-11-15-7-16(12-26)9-17(8-15)13-26/h1-6,10,15-17H,7-9,11-14H2,(H,28,31)(H,29,32).
What are the key properties of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide is sourced from PubChem (CID 46264103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).