4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide

C20H32N4O2S — CID 110137259

IUPAC4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide
SMILESCc1nc(NC(=O)CCC(=O)N2CC[C@@]3(C)[C@@H]2CCCCCN3C)sc1C
InChIInChI=1S/C20H32N4O2S/c1-14-15(2)27-19(21-14)22-17(25)9-10-18(26)24-13-11-20(3)16(24)8-6-5-7-12-23(20)4/h16H,5-13H2,1-4H3,(H,21,22,25)/t16-,20-/m0/s1
InChIKeyQPZMJKDWFUHLIQ-JXFKEZNVSA-N
MW392.57 g/mol
LogP3.34
Rot. Bonds4

About 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide

4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide (PubChem CID 110137259) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide
PubChem CID110137259
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide
SMILESCc1nc(NC(=O)CCC(=O)N2CC[C@@]3(C)[C@@H]2CCCCCN3C)sc1C
InChIInChI=1S/C20H32N4O2S/c1-14-15(2)27-19(21-14)22-17(25)9-10-18(26)24-13-11-20(3)16(24)8-6-5-7-12-23(20)4/h16H,5-13H2,1-4H3,(H,21,22,25)/t16-,20-/m0/s1
InChIKeyQPZMJKDWFUHLIQ-JXFKEZNVSA-N
XLogP3.34
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide with MolForge

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxo-4-[(3S)-3-phenylpyrrolidin-1-yl]butanamide
CID 92612678
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxybutanamide
CID 79193438
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]butanamide
CID 4217524
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 17400254
N-tert-butyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 5241180
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(oxolan-2-yl)propanamide
CID 51077970
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpiperidin-1-yl)-4-oxobutanamide
CID 4044677
3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113254660
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 110141282
N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 5181179
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 47378573
1-(aminomethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 115437795

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide (CID 110137259) is 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide is Cc1nc(NC(=O)CCC(=O)N2CC[C@@]3(C)[C@@H]2CCCCCN3C)sc1C.
What is the InChIKey of 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide?
The InChIKey is QPZMJKDWFUHLIQ-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-14-15(2)27-19(21-14)22-17(25)9-10-18(26)24-13-11-20(3)16(24)8-6-5-7-12-23(20)4/h16H,5-13H2,1-4H3,(H,21,22,25)/t16-,20-/m0/s1.
What are the key properties of 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide?
4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide has a molecular weight of 392.57 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,9aS)-3a,4-dimethyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 110137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).