2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H18N4O3S — CID 63629859

IUPAC2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCCNCC2)sc1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8-10(11(17)18)20-9(15-8)7-14-12(19)16-5-2-3-13-4-6-16/h13H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeySRLREHVEQHUYCY-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.65
Rot. Bonds3

About 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63629859) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63629859
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCCNCC2)sc1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8-10(11(17)18)20-9(15-8)7-14-12(19)16-5-2-3-13-4-6-16/h13H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeySRLREHVEQHUYCY-UHFFFAOYSA-N
XLogP0.65
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114411740
4-methyl-2-[[[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630361
4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 104901151
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65019067
2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227570
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629010
2-[[[2-(1-aminocyclopentyl)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64677667

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63629859) is 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)N2CCCNCC2)sc1C(=O)O.
What is the InChIKey of 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SRLREHVEQHUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8-10(11(17)18)20-9(15-8)7-14-12(19)16-5-2-3-13-4-6-16/h13H,2-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).