tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate

C18H26N4O5S — CID 154441675

IUPACtert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COc2cccc3c2C(N)=NS(=O)(=O)N3)C1
InChIInChI=1S/C18H26N4O5S/c1-18(2,3)27-17(23)20-12-8-7-11(9-12)10-26-14-6-4-5-13-15(14)16(19)22-28(24,25)21-13/h4-6,11-12,21H,7-10H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyWQWCXXKDXXXQSG-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate

tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate (PubChem CID 154441675) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate
PubChem CID154441675
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Nametert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COc2cccc3c2C(N)=NS(=O)(=O)N3)C1
InChIInChI=1S/C18H26N4O5S/c1-18(2,3)27-17(23)20-12-8-7-11(9-12)10-26-14-6-4-5-13-15(14)16(19)22-28(24,25)21-13/h4-6,11-12,21H,7-10H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyWQWCXXKDXXXQSG-UHFFFAOYSA-N
XLogP2.13
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]carbamate
CID 90372528
1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 66747082
2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 146366466
(3R,4S,5R)-5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]oxolane-2,3,4-triol
CID 66746582
N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylpropyl]propanamide
CID 67438662
1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone
CID 129288165
2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethanol
CID 71044266
1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]diazinan-1-yl]-2-hydroxyethanone
CID 129100538
6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide
CID 146366295
2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine
CID 134386360
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone
CID 149095091
disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride
CID 161325739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate (CID 154441675) is tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1CCC(COc2cccc3c2C(N)=NS(=O)(=O)N3)C1.
What is the InChIKey of tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate?
The InChIKey is WQWCXXKDXXXQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-18(2,3)27-17(23)20-12-8-7-11(9-12)10-26-14-6-4-5-13-15(14)16(19)22-28(24,25)21-13/h4-6,11-12,21H,7-10H2,1-3H3,(H2,19,22)(H,20,23).
What are the key properties of tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate?
tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate has a molecular weight of 410.50 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]cyclopentyl]carbamate is sourced from PubChem (CID 154441675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).