(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

C19H25N3OS — CID 6957892

IUPAC(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1nc2ccc(NC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc2s1
InChIInChI=1S/C19H25N3OS/c1-12-20-15-6-5-13(7-16(15)24-12)21-17(23)22-11-19(4)9-14(22)8-18(2,3)10-19/h5-7,14H,8-11H2,1-4H3,(H,21,23)/t14-,19+/m1/s1
InChIKeySOMKPRXAQZWWJY-KUHUBIRLSA-N
MW343.50 g/mol
LogP5.04
Rot. Bonds1

About (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 6957892) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID6957892
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1nc2ccc(NC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc2s1
InChIInChI=1S/C19H25N3OS/c1-12-20-15-6-5-13(7-16(15)24-12)21-17(23)22-11-19(4)9-14(22)8-18(2,3)10-19/h5-7,14H,8-11H2,1-4H3,(H,21,23)/t14-,19+/m1/s1
InChIKeySOMKPRXAQZWWJY-KUHUBIRLSA-N
XLogP5.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98192631
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
(1S,5S)-N-([1]benzothiolo[3,2-b]quinoxalin-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 124536279
(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98141713
N-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 3792955
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
[2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98216728
(2,4-dimethyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 11335336
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5001141
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
1,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108866714

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 6957892) is (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide is Cc1nc2ccc(NC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)cc2s1.
What is the InChIKey of (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is SOMKPRXAQZWWJY-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-12-20-15-6-5-13(7-16(15)24-12)21-17(23)22-11-19(4)9-14(22)8-18(2,3)10-19/h5-7,14H,8-11H2,1-4H3,(H,21,23)/t14-,19+/m1/s1.
What are the key properties of (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 343.50 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 6957892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).