(3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

C12H15BrN2O2S — CID 129480875

IUPAC(3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ncccc2Br)CC[S@@](=O)C1
InChIInChI=1S/C12H15BrN2O2S/c1-9-7-15(5-6-18(17)8-9)12(16)11-10(13)3-2-4-14-11/h2-4,9H,5-8H2,1H3/t9-,18+/m0/s1
InChIKeySRCOTCUDIFXJLJ-NIVTXAMTSA-N
MW331.24 g/mol
LogP1.68
Rot. Bonds1

About (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

(3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (PubChem CID 129480875) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
PubChem CID129480875
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name(3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ncccc2Br)CC[S@@](=O)C1
InChIInChI=1S/C12H15BrN2O2S/c1-9-7-15(5-6-18(17)8-9)12(16)11-10(13)3-2-4-14-11/h2-4,9H,5-8H2,1H3/t9-,18+/m0/s1
InChIKeySRCOTCUDIFXJLJ-NIVTXAMTSA-N
XLogP1.68
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
1-(3-bromopyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107517086
(3-bromo-2-pyridinyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107518959
1-(3-bromopyridine-2-carbonyl)-N'-hydroxypiperidine-3-carboximidamide
CID 107525417
(3-bromo-2-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 107517939
2-[1-(3-bromopyridine-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 107517164
[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone
CID 107526191
methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 107519170
(3-bromo-2-pyridinyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 107519186
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
(3-bromo-2-pyridinyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974411
(3-bromo-2-pyridinyl)-(2-phenylmorpholin-4-yl)methanone
CID 107518605

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (CID 129480875) is (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is C[C@H]1CN(C(=O)c2ncccc2Br)CC[S@@](=O)C1.
What is the InChIKey of (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is SRCOTCUDIFXJLJ-NIVTXAMTSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-9-7-15(5-6-18(17)8-9)12(16)11-10(13)3-2-4-14-11/h2-4,9H,5-8H2,1H3/t9-,18+/m0/s1.
What are the key properties of (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
(3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 331.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 129480875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).