4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid

C12H17N3O3S — CID 107453672

IUPAC4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2nc[nH]c2C(=O)O)CCS1
InChIInChI=1S/C12H17N3O3S/c1-12(2)3-4-15(5-6-19-12)10(16)8-9(11(17)18)14-7-13-8/h7H,3-6H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyHPYPHBRZKMOGJU-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.47
Rot. Bonds2

About 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid

4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid (PubChem CID 107453672) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
PubChem CID107453672
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
SMILESCC1(C)CCN(C(=O)c2nc[nH]c2C(=O)O)CCS1
InChIInChI=1S/C12H17N3O3S/c1-12(2)3-4-15(5-6-19-12)10(16)8-9(11(17)18)14-7-13-8/h7H,3-6H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyHPYPHBRZKMOGJU-UHFFFAOYSA-N
XLogP1.47
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
CID 107457887
[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107458869
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid
CID 102888664
[4-(morpholine-4-carbonyl)-1H-imidazol-5-yl]-morpholin-4-ylmethanone
CID 4736510
5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
CID 107457256
4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 107214962
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid (CID 107453672) is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid is CC1(C)CCN(C(=O)c2nc[nH]c2C(=O)O)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is HPYPHBRZKMOGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2)3-4-15(5-6-19-12)10(16)8-9(11(17)18)14-7-13-8/h7H,3-6H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid?
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 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)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 107453672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).