(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C13H21N3O3S — CID 102882198

IUPAC(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C13H21N3O3S/c1-9(2)16-7-11(14)6-12(16)13(17)15-4-5-20(18,19)8-10(15)3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyNTQMWYRWYZEGCP-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.91
Rot. Bonds2

About (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102882198) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102882198
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C13H21N3O3S/c1-9(2)16-7-11(14)6-12(16)13(17)15-4-5-20(18,19)8-10(15)3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyNTQMWYRWYZEGCP-UHFFFAOYSA-N
XLogP0.91
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-1-cyclopropylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882182
(4-amino-1-propan-2-ylpyrrol-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43643737
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
(4-amino-1H-pyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882270
(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882272
(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882239
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835088
(5-amino-1H-pyrazol-4-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885522
(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882172
[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882248
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114045

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102882198) is (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1cc(N)cn1C(C)C.
What is the InChIKey of (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is NTQMWYRWYZEGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)16-7-11(14)6-12(16)13(17)15-4-5-20(18,19)8-10(15)3/h6-7,9-10H,4-5,8,14H2,1-3H3.
What are the key properties of (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 299.40 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102882198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).