(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

C18H18ClFN2OS — CID 98280516

IUPAC(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H18ClFN2OS/c19-18-7-10-3-11(8-18)6-17(5-10,9-18)15(23)22-16-21-13-2-1-12(20)4-14(13)24-16/h1-2,4,10-11H,3,5-9H2,(H,21,22,23)/t10-,11-,17?,18?/m0/s1
InChIKeyIGWZYGORVAHPBY-DDCRILKWSA-N
MW364.87 g/mol
LogP4.95
Rot. Bonds2

About (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (PubChem CID 98280516) has the molecular formula C18H18ClFN2OS and a molecular weight of 364.87 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
PubChem CID98280516
Molecular FormulaC18H18ClFN2OS
Molecular Weight364.87 g/mol
Exact Mass364.08
IUPAC Name(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H18ClFN2OS/c19-18-7-10-3-11(8-18)6-17(5-10,9-18)15(23)22-16-21-13-2-1-12(20)4-14(13)24-16/h1-2,4,10-11H,3,5-9H2,(H,21,22,23)/t10-,11-,17?,18?/m0/s1
InChIKeyIGWZYGORVAHPBY-DDCRILKWSA-N
XLogP4.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 7924337
3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 42904431
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4829318
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyloxetane-3-carboxamide
CID 146022316
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
CID 3147233
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 3530771
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5R,7R)-3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 98317690

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (CID 98280516) is (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is IGWZYGORVAHPBY-DDCRILKWSA-N. The full InChI is InChI=1S/C18H18ClFN2OS/c19-18-7-10-3-11(8-18)6-17(5-10,9-18)15(23)22-16-21-13-2-1-12(20)4-14(13)24-16/h1-2,4,10-11H,3,5-9H2,(H,21,22,23)/t10-,11-,17?,18?/m0/s1.
What are the key properties of (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 364.87 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98280516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).