(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

C19H21ClN2OS — CID 7924337

IUPAC(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCc1cccc2sc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)nc12
InChIInChI=1S/C19H21ClN2OS/c1-11-3-2-4-14-15(11)21-17(24-14)22-16(23)18-6-12-5-13(7-18)9-19(20,8-12)10-18/h2-4,12-13H,5-10H2,1H3,(H,21,22,23)/t12-,13+,18?,19?
InChIKeyLBWHKBJUMPIADQ-NFAYLAGKSA-N
MW360.91 g/mol
LogP5.12
Rot. Bonds2

About (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (PubChem CID 7924337) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
PubChem CID7924337
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCc1cccc2sc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)nc12
InChIInChI=1S/C19H21ClN2OS/c1-11-3-2-4-14-15(11)21-17(24-14)22-16(23)18-6-12-5-13(7-18)9-19(20,8-12)10-18/h2-4,12-13H,5-10H2,1H3,(H,21,22,23)/t12-,13+,18?,19?
InChIKeyLBWHKBJUMPIADQ-NFAYLAGKSA-N
XLogP5.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.12
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,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
(5R,7R)-3-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 98317690
(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
CID 98385692
ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3261049
2-cyclohexyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43952212
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98221571
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
(5R,7R)-3-chloro-N-(1-methylpyrazol-3-yl)adamantane-1-carboxamide
CID 98159930

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (CID 7924337) is (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is Cc1cccc2sc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)nc12.
What is the InChIKey of (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is LBWHKBJUMPIADQ-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-11-3-2-4-14-15(11)21-17(24-14)22-16(23)18-6-12-5-13(7-18)9-19(20,8-12)10-18/h2-4,12-13H,5-10H2,1H3,(H,21,22,23)/t12-,13+,18?,19?.
What are the key properties of (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 360.91 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 7924337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).