4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid

C19H25N5O3S — CID 67048308

IUPAC4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ncc(C(=O)c3cccnc3N)s2)CCCN1C(=O)O
InChIInChI=1S/C19H25N5O3S/c1-19(2,3)14-11-23(8-5-9-24(14)18(26)27)17-22-10-13(28-17)15(25)12-6-4-7-21-16(12)20/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H2,20,21)(H,26,27)
InChIKeyUNAMWIBOMVYZTR-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.96
Rot. Bonds3

About 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid

4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid (PubChem CID 67048308) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid
PubChem CID67048308
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ncc(C(=O)c3cccnc3N)s2)CCCN1C(=O)O
InChIInChI=1S/C19H25N5O3S/c1-19(2,3)14-11-23(8-5-9-24(14)18(26)27)17-22-10-13(28-17)15(25)12-6-4-7-21-16(12)20/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H2,20,21)(H,26,27)
InChIKeyUNAMWIBOMVYZTR-UHFFFAOYSA-N
XLogP2.96
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
CID 80571298
[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146571057
[2-[(3S)-3-hydroxypiperidin-1-yl]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 146570846
2-(3-ethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752952
(2-amino-3-pyridinyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62160129
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146570881
1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 157356546
1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethanone
CID 62756912
methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 80572894
2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid
CID 87261593
(2-amino-3-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63162097
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
CID 80572955

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid (CID 67048308) is 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid is CC(C)(C)C1CN(c2ncc(C(=O)c3cccnc3N)s2)CCCN1C(=O)O.
What is the InChIKey of 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is UNAMWIBOMVYZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-19(2,3)14-11-23(8-5-9-24(14)18(26)27)17-22-10-13(28-17)15(25)12-6-4-7-21-16(12)20/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H2,20,21)(H,26,27).
What are the key properties of 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid?
4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 403.51 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminopyridine-3-carbonyl)-1,3-thiazol-2-yl]-2-tert-butyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67048308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).