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

C19H21ClN2OS — CID 7915348

IUPAC(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2s1
InChIInChI=1S/C19H21ClN2OS/c1-11-21-15-3-2-14(5-16(15)24-11)22-17(23)18-6-12-4-13(7-18)9-19(20,8-12)10-18/h2-3,5,12-13H,4,6-10H2,1H3,(H,22,23)/t12-,13+,18?,19?
InChIKeyXMGHRDFWKDMFQM-NFAYLAGKSA-N
MW360.91 g/mol
LogP5.12
Rot. Bonds2

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

(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide (PubChem CID 7915348) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
PubChem CID7915348
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2s1
InChIInChI=1S/C19H21ClN2OS/c1-11-21-15-3-2-14(5-16(15)24-11)22-17(23)18-6-12-4-13(7-18)9-19(20,8-12)10-18/h2-3,5,12-13H,4,6-10H2,1H3,(H,22,23)/t12-,13+,18?,19?
InChIKeyXMGHRDFWKDMFQM-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)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 98137972
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949
(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 6957892
N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 4302508
(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 7924337
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide
CID 98282549
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide (CID 7915348) is (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide is Cc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2s1.
What is the InChIKey of (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
The InChIKey is XMGHRDFWKDMFQM-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-11-21-15-3-2-14(5-16(15)24-11)22-17(23)18-6-12-4-13(7-18)9-19(20,8-12)10-18/h2-3,5,12-13H,4,6-10H2,1H3,(H,22,23)/t12-,13+,18?,19?.
What are the key properties of (5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-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-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide is sourced from PubChem (CID 7915348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).