2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid

C10H15N3O2S — CID 80568075

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCN1CCCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C10H15N3O2S/c1-12-3-2-4-13(6-5-12)10-11-8(7-16-10)9(14)15/h7H,2-6H2,1H3,(H,14,15)
InChIKeyPTRBILHVIUQNHL-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.98
Rot. Bonds2

About 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid

2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 80568075) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID80568075
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCN1CCCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C10H15N3O2S/c1-12-3-2-4-13(6-5-12)10-11-8(7-16-10)9(14)15/h7H,2-6H2,1H3,(H,14,15)
InChIKeyPTRBILHVIUQNHL-UHFFFAOYSA-N
XLogP0.98
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carbohydrazide
CID 67450642
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568443
2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80567945
2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568577
2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 131092459
2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 80567491
2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 113369888
2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboximidamide
CID 82514926
ethyl 3-[2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486045
2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 80568894
2-(azetidin-1-yl)-N-phenyl-1,3-thiazole-4-carboxamide
CID 151079036
2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568485

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid (CID 80568075) is 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid is CN1CCCN(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PTRBILHVIUQNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-12-3-2-4-13(6-5-12)10-11-8(7-16-10)9(14)15/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 241.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).