(6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C11H15N3O3S — CID 103832155

IUPAC(6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESNc1cccc(C(=O)N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H15N3O3S/c12-10-4-1-3-9(13-10)11(15)14-5-2-7-18(16,17)8-6-14/h1,3-4H,2,5-8H2,(H2,12,13)
InChIKeyYETAKHVPSQFMRR-UHFFFAOYSA-N
MW269.33 g/mol
LogP-0.08
Rot. Bonds1

About (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

(6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 103832155) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID103832155
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESNc1cccc(C(=O)N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H15N3O3S/c12-10-4-1-3-9(13-10)11(15)14-5-2-7-18(16,17)8-6-14/h1,3-4H,2,5-8H2,(H2,12,13)
InChIKeyYETAKHVPSQFMRR-UHFFFAOYSA-N
XLogP-0.08
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-dioxo-1,4-thiazepan-4-yl)-(6-fluoro-2-pyridinyl)methanone
CID 113342783
(6-amino-2-pyridinyl)-piperazin-1-ylmethanone
CID 82507133
(6-amino-2-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 62239764
(6-amino-2-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 62239740
(1,1-dioxo-1,4-thiazinan-4-yl)-pyridin-2-ylmethanone
CID 110743458
6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 134117115
(6-amino-2-pyridinyl)-[(2S)-2-methyl-1,4-oxazepan-4-yl]methanone
CID 94908396
(6-amino-2-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62240676
(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 113234293
tert-butyl 4-(6-aminopyridine-2-carbonyl)piperazine-1-carboxylate
CID 134342426
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917

Frequently Asked Questions

What is the IUPAC name of (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 103832155) is (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is Nc1cccc(C(=O)N2CCCS(=O)(=O)CC2)n1.
What is the InChIKey of (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is YETAKHVPSQFMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c12-10-4-1-3-9(13-10)11(15)14-5-2-7-18(16,17)8-6-14/h1,3-4H,2,5-8H2,(H2,12,13).
What are the key properties of (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 269.33 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-pyridinyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 103832155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).