6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid

C14H18N2O3S — CID 107457863

IUPAC6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2cccc(C(=O)O)n2)CCS1
InChIInChI=1S/C14H18N2O3S/c1-14(2)6-7-16(8-9-20-14)12(17)10-4-3-5-11(15-10)13(18)19/h3-5H,6-9H2,1-2H3,(H,18,19)
InChIKeyYLKYLMAJOCZYKM-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.14
Rot. Bonds2

About 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid

6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid (PubChem CID 107457863) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
PubChem CID107457863
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2cccc(C(=O)O)n2)CCS1
InChIInChI=1S/C14H18N2O3S/c1-14(2)6-7-16(8-9-20-14)12(17)10-4-3-5-11(15-10)13(18)19/h3-5H,6-9H2,1-2H3,(H,18,19)
InChIKeyYLKYLMAJOCZYKM-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

4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid
CID 120699168
5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
CID 107457887
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107458869
5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
CID 107457256
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
CID 107453672
[6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20929909
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508

Frequently Asked Questions

What is the IUPAC name of 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid (CID 107457863) is 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid is CC1(C)CCN(C(=O)c2cccc(C(=O)O)n2)CCS1.
What is the InChIKey of 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
The InChIKey is YLKYLMAJOCZYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2)6-7-16(8-9-20-14)12(17)10-4-3-5-11(15-10)13(18)19/h3-5H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid?
6-(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 6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 107457863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).