(1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one

C22H22N4O2S2 — CID 144814612

IUPAC(1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(=O)C5)cc3)n2)s1
InChIInChI=1S/C22H22N4O2S2/c1-12-20(30-13(2)23-12)19-11-29-22(25-19)24-15-5-3-14(4-6-15)21(28)26-16-7-8-17(26)10-18(27)9-16/h3-6,11,16-17H,7-10H2,1-2H3,(H,24,25)/t16-,17+
InChIKeyUUDOLIJERDLWMC-CALCHBBNSA-N
MW438.58 g/mol
LogP4.96
Rot. Bonds4

About (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one

(1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 144814612) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID144814612
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name(1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(=O)C5)cc3)n2)s1
InChIInChI=1S/C22H22N4O2S2/c1-12-20(30-13(2)23-12)19-11-29-22(25-19)24-15-5-3-14(4-6-15)21(28)26-16-7-8-17(26)10-18(27)9-16/h3-6,11,16-17H,7-10H2,1-2H3,(H,24,25)/t16-,17+
InChIKeyUUDOLIJERDLWMC-CALCHBBNSA-N
XLogP4.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 134134782
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 144814615
[(5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
CID 144814731
1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2,6-dimethylpiperidin-4-one
CID 134134519
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-(3-propyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 130236059
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 144814489
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 171369497
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 71478317
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 2958770
4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid
CID 126619412
4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 2215046
cyclohexyl-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
CID 121476958

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one (CID 144814612) is (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(=O)C5)cc3)n2)s1.
What is the InChIKey of (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UUDOLIJERDLWMC-CALCHBBNSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-12-20(30-13(2)23-12)19-11-29-22(25-19)24-15-5-3-14(4-6-15)21(28)26-16-7-8-17(26)10-18(27)9-16/h3-6,11,16-17H,7-10H2,1-2H3,(H,24,25)/t16-,17+.
What are the key properties of (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 438.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 144814612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).