(1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

C19H21N3O2S — CID 146118228

IUPAC(1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2C(=O)c2nc3ccccc3s2)CN1CC1CC1
InChIInChI=1S/C19H21N3O2S/c23-18-15-9-13(11-21(18)10-12-5-6-12)7-8-22(15)19(24)17-20-14-3-1-2-4-16(14)25-17/h1-4,12-13,15H,5-11H2/t13-,15+/m0/s1
InChIKeyBFKUNNMCSZHJHP-DZGCQCFKSA-N
MW355.46 g/mol
LogP2.77
Rot. Bonds3

About (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146118228) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146118228
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2C(=O)c2nc3ccccc3s2)CN1CC1CC1
InChIInChI=1S/C19H21N3O2S/c23-18-15-9-13(11-21(18)10-12-5-6-12)7-8-22(15)19(24)17-20-14-3-1-2-4-16(14)25-17/h1-4,12-13,15H,5-11H2/t13-,15+/m0/s1
InChIKeyBFKUNNMCSZHJHP-DZGCQCFKSA-N
XLogP2.77
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566831
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944715
2-[[1-(1,3-benzothiazole-2-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927229
1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564620
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966
2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862679
1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
CID 144766374
1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 131702861
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943364
(4-aminocyclohexyl)-(1,3-benzothiazol-2-yl)methanone
CID 67315824

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146118228) is (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is O=C1[C@H]2C[C@H](CCN2C(=O)c2nc3ccccc3s2)CN1CC1CC1.
What is the InChIKey of (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is BFKUNNMCSZHJHP-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-18-15-9-13(11-21(18)10-12-5-6-12)7-8-22(15)19(24)17-20-14-3-1-2-4-16(14)25-17/h1-4,12-13,15H,5-11H2/t13-,15+/m0/s1.
What are the key properties of (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 355.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).