(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone

C13H18N2O2S — CID 107300789

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
SMILESCC1(C)CCN(C(=O)c2ncccc2O)CCS1
InChIInChI=1S/C13H18N2O2S/c1-13(2)5-7-15(8-9-18-13)12(17)11-10(16)4-3-6-14-11/h3-4,6,16H,5,7-9H2,1-2H3
InChIKeyQEUUANZYIZRNIJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.14
Rot. Bonds1

About (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone (PubChem CID 107300789) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
PubChem CID107300789
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
SMILESCC1(C)CCN(C(=O)c2ncccc2O)CCS1
InChIInChI=1S/C13H18N2O2S/c1-13(2)5-7-15(8-9-18-13)12(17)11-10(16)4-3-6-14-11/h3-4,6,16H,5,7-9H2,1-2H3
InChIKeyQEUUANZYIZRNIJ-UHFFFAOYSA-N
XLogP2.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-2-pyridinyl)-thiomorpholin-4-ylmethanone
CID 60923480
(4-ethyl-4-methylpiperidin-1-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 55139224
azocan-1-yl-(3-hydroxy-2-pyridinyl)methanone
CID 54861395
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
CID 107453672
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300679
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56740554
[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107458869

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone (CID 107300789) is (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone is CC1(C)CCN(C(=O)c2ncccc2O)CCS1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone?
The InChIKey is QEUUANZYIZRNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2)5-7-15(8-9-18-13)12(17)11-10(16)4-3-6-14-11/h3-4,6,16H,5,7-9H2,1-2H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone has a molecular weight of 266.37 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone is sourced from PubChem (CID 107300789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).