(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide

C17H25N5O4S — CID 163497646

IUPAC(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)CN2
InChIInChI=1S/C17H25N5O4S/c1-11(2)20-17(23)22-8-4-5-12(22)9-26-14-7-3-6-13-15(14)16(18)21-27(24,25)10-19-13/h3,6-7,11-12,19H,4-5,8-10H2,1-2H3,(H2,18,21)(H,20,23)/t12-/m1/s1
InChIKeyCSBLAFSJBGBZPI-GFCCVEGCSA-N
MW395.49 g/mol
LogP1.07
Rot. Bonds4

About (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide

(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 163497646) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID163497646
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)CN2
InChIInChI=1S/C17H25N5O4S/c1-11(2)20-17(23)22-8-4-5-12(22)9-26-14-7-3-6-13-15(14)16(18)21-27(24,25)10-19-13/h3,6-7,11-12,19H,4-5,8-10H2,1-2H3,(H2,18,21)(H,20,23)/t12-/m1/s1
InChIKeyCSBLAFSJBGBZPI-GFCCVEGCSA-N
XLogP1.07
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 66747082
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 73213807
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 149232989
[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 73213803
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-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 90040491
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-tert-butylpyrrolidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;1-[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylpyrrolidine-1-carboxamide;(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylpyrrolidine-1-carboxamide
CID 159185926
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone
CID 149153601
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
1-[2-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90039702
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone
CID 158680629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide (CID 163497646) is (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide is CC(C)NC(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)CN2.
What is the InChIKey of (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is CSBLAFSJBGBZPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-11(2)20-17(23)22-8-4-5-12(22)9-26-14-7-3-6-13-15(14)16(18)21-27(24,25)10-19-13/h3,6-7,11-12,19H,4-5,8-10H2,1-2H3,(H2,18,21)(H,20,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 163497646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).