5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid

C14H19N3O3S — CID 107457256

IUPAC5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)Nc2ccc(C(=O)O)nc2)CCS1
InChIInChI=1S/C14H19N3O3S/c1-14(2)5-6-17(7-8-21-14)13(20)16-10-3-4-11(12(18)19)15-9-10/h3-4,9H,5-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFATSUXOAOJVJLH-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.53
Rot. Bonds2

About 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid

5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid (PubChem CID 107457256) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
PubChem CID107457256
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
SMILESCC1(C)CCN(C(=O)Nc2ccc(C(=O)O)nc2)CCS1
InChIInChI=1S/C14H19N3O3S/c1-14(2)5-6-17(7-8-21-14)13(20)16-10-3-4-11(12(18)19)15-9-10/h3-4,9H,5-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFATSUXOAOJVJLH-UHFFFAOYSA-N
XLogP2.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide
CID 107458389
5-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 107393911
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 107457208
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
5-acetamidopyridine-2-carboxylic acid
CID 5278292
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107458089
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
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
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-azaspiro[5.5]undecan-3-yl-[5-(methylamino)-2-pyridinyl]methanone
CID 104641203

Frequently Asked Questions

What is the IUPAC name of 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid (CID 107457256) is 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid is CC1(C)CCN(C(=O)Nc2ccc(C(=O)O)nc2)CCS1.
What is the InChIKey of 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid?
The InChIKey is FATSUXOAOJVJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-14(2)5-6-17(7-8-21-14)13(20)16-10-3-4-11(12(18)19)15-9-10/h3-4,9H,5-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid?
5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 107457256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).