2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C25H31N3O3S — CID 2135211

IUPAC2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1
InChIInChI=1S/C25H31N3O3S/c1-19(13-14-20-9-3-2-4-10-20)26-24(29)18-25(15-7-8-16-25)17-23-27-21-11-5-6-12-22(21)32(30,31)28-23/h2-6,9-12,19H,7-8,13-18H2,1H3,(H,26,29)(H,27,28)/t19-/m1/s1
InChIKeyDMNFGCRSFAZLFV-LJQANCHMSA-N
MW453.61 g/mol
LogP4.68
Rot. Bonds8

About 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 2135211) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID2135211
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1
InChIInChI=1S/C25H31N3O3S/c1-19(13-14-20-9-3-2-4-10-20)26-24(29)18-25(15-7-8-16-25)17-23-27-21-11-5-6-12-22(21)32(30,31)28-23/h2-6,9-12,19H,7-8,13-18H2,1H3,(H,26,29)(H,27,28)/t19-/m1/s1
InChIKeyDMNFGCRSFAZLFV-LJQANCHMSA-N
XLogP4.68
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide
CID 22588563
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 22588531
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 46369350
2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 18591546
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methylpropyl)propanamide
CID 20921954
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 51661460
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007684
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007682
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40814476
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 18124406

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 2135211) is 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1.
What is the InChIKey of 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is DMNFGCRSFAZLFV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-19(13-14-20-9-3-2-4-10-20)26-24(29)18-25(15-7-8-16-25)17-23-27-21-11-5-6-12-22(21)32(30,31)28-23/h2-6,9-12,19H,7-8,13-18H2,1H3,(H,26,29)(H,27,28)/t19-/m1/s1.
What are the key properties of 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 453.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 2135211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).