2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide

C22H28N4O4S — CID 110152564

IUPAC2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4nccs4)C[C@H]32)c1OC
InChIInChI=1S/C22H28N4O4S/c1-29-18-8-5-7-16(20(18)30-2)21(28)26-10-4-3-6-15-12-25(13-17(15)26)14-19(27)24-22-23-9-11-31-22/h5,7-9,11,15,17H,3-4,6,10,12-14H2,1-2H3,(H,23,24,27)/t15-,17+/m0/s1
InChIKeyWGMYDHVUFSTKAO-DOTOQJQBSA-N
MW444.56 g/mol
LogP2.73
Rot. Bonds6

About 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 110152564) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID110152564
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4nccs4)C[C@H]32)c1OC
InChIInChI=1S/C22H28N4O4S/c1-29-18-8-5-7-16(20(18)30-2)21(28)26-10-4-3-6-15-12-25(13-17(15)26)14-19(27)24-22-23-9-11-31-22/h5,7-9,11,15,17H,3-4,6,10,12-14H2,1-2H3,(H,23,24,27)/t15-,17+/m0/s1
InChIKeyWGMYDHVUFSTKAO-DOTOQJQBSA-N
XLogP2.73
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,3-dimethoxyphenyl)-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95770186
[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 92563425
[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 92556233
[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
CID 110136269
(3R)-1-(2-methoxybenzoyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94132003
2-[(3R)-3-pyridin-4-ylpiperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 125143187
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
2-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 92612861
methyl (2R)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]piperidine-2-carboxylate
CID 79833913
(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
CID 97255258
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 78962803
(3R)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-phenylpiperidine-3-carboxamide
CID 25490937

Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 110152564) is 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide is COc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4nccs4)C[C@H]32)c1OC.
What is the InChIKey of 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WGMYDHVUFSTKAO-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-29-18-8-5-7-16(20(18)30-2)21(28)26-10-4-3-6-15-12-25(13-17(15)26)14-19(27)24-22-23-9-11-31-22/h5,7-9,11,15,17H,3-4,6,10,12-14H2,1-2H3,(H,23,24,27)/t15-,17+/m0/s1.
What are the key properties of 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 444.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aS,8aS)-1-(2,3-dimethoxybenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 110152564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).