(3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide

C20H24N2OS — CID 971289

IUPAC(3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)Nc4nc5ccccc5s4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C20H24N2OS/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)16(23)22-17-21-14-5-3-4-6-15(14)24-17/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)/t13?,18-,19+,20?
InChIKeyAWXOMXZGBCOYRJ-GOSFSIBNSA-N
MW340.49 g/mol
LogP5.23
Rot. Bonds2

About (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide

(3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide (PubChem CID 971289) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide
PubChem CID971289
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)Nc4nc5ccccc5s4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C20H24N2OS/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)16(23)22-17-21-14-5-3-4-6-15(14)24-17/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)/t13?,18-,19+,20?
InChIKeyAWXOMXZGBCOYRJ-GOSFSIBNSA-N
XLogP5.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
(3R,5S)-3,5-dimethyl-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 878630
N-(5-cyano-1,3-thiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide
CID 85472605
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 115452221
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide
CID 17144240
3,5-dimethyl-N-(1,2-oxazol-3-yl)adamantane-1-carboxamide
CID 6469518
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
CID 115443740
N-(1,3-benzothiazol-2-yl)-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 60564426
N-(1,3-benzothiazol-2-yl)-2-methyl-2-piperazin-1-ylpropanamide
CID 80547309

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide (CID 971289) is (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide is C[C@]12CC3CC(C(=O)Nc4nc5ccccc5s4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is AWXOMXZGBCOYRJ-GOSFSIBNSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)16(23)22-17-21-14-5-3-4-6-15(14)24-17/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)/t13?,18-,19+,20?.
What are the key properties of (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide?
(3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(1,3-benzothiazol-2-yl)-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 971289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).