4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid

C14H18N2O3S — CID 107457873

IUPAC4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2ccnc(C(=O)O)c2)CCS1
InChIInChI=1S/C14H18N2O3S/c1-14(2)4-6-16(7-8-20-14)12(17)10-3-5-15-11(9-10)13(18)19/h3,5,9H,4,6-8H2,1-2H3,(H,18,19)
InChIKeyZKYZCYHPIJDDNK-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.14
Rot. Bonds2

About 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid

4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid (PubChem CID 107457873) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
PubChem CID107457873
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2ccnc(C(=O)O)c2)CCS1
InChIInChI=1S/C14H18N2O3S/c1-14(2)4-6-16(7-8-20-14)12(17)10-3-5-15-11(9-10)13(18)19/h3,5,9H,4,6-8H2,1-2H3,(H,18,19)
InChIKeyZKYZCYHPIJDDNK-UHFFFAOYSA-N
XLogP2.14
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
CID 107300658
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115683387
4-(2,2-dimethylpyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 113263155
4-[4-(thiophene-3-carbonyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181949
5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
CID 107457887
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 107457765

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid (CID 107457873) is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid is CC1(C)CCN(C(=O)c2ccnc(C(=O)O)c2)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
The InChIKey is ZKYZCYHPIJDDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2)4-6-16(7-8-20-14)12(17)10-3-5-15-11(9-10)13(18)19/h3,5,9H,4,6-8H2,1-2H3,(H,18,19).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 107457873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).