(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C13H17BrN2OS — CID 107300795

IUPAC(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(Br)nc2)CCS1
InChIInChI=1S/C13H17BrN2OS/c1-13(2)5-6-16(7-8-18-13)12(17)10-3-4-11(14)15-9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyMKYODKJEFIPULI-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.20
Rot. Bonds1

About (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107300795) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107300795
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(Br)nc2)CCS1
InChIInChI=1S/C13H17BrN2OS/c1-13(2)5-6-16(7-8-18-13)12(17)10-3-4-11(14)15-9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyMKYODKJEFIPULI-UHFFFAOYSA-N
XLogP3.20
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N,N-Diethylnicotinamide
CID 5497
N,N-Dipropylnicotinamide
CID 139084
5-bromo-N-[2-(phenylsulfanyl)ethyl]pyridine-3-carboxamide
CID 585964
N-cyclohexyl-N-methyl-2-propylsulfanylpyridine-3-carboxamide
CID 60165516
2-[2-(Dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]thiazepin-5-one
CID 13726569
5-Bromo-N,N-dimethylpyridine-3-carboxamide
CID 23437049
Pyridin-3-yl(thiomorpholin-4-yl)methanone
CID 45828468
3-Pyridinecarboxamide, N,N-dibutyl-
CID 2168350
6-bromo-N-(2-(dimethylamino)ethyl)pyridine-3-carboxamide
CID 59277009
2-bromo-N,N-dimethylpyridine-3-carboxamide
CID 90449362
5-bromo-N-(2-ethylsulfanylethyl)pyridine-3-carboxamide
CID 2200718
5-bromo-N-cyclohexyl-N-methylpyridine-3-carboxamide
CID 720021

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107300795) is (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)c2ccc(Br)nc2)CCS1.
What is the InChIKey of (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is MKYODKJEFIPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-13(2)5-6-16(7-8-18-13)12(17)10-3-4-11(14)15-9-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 329.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107300795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).