4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid

C10H13N3O3S — CID 80570160

IUPAC4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCCNC(=O)C2)sc1C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-6-8(9(15)16)17-10(12-6)13-4-2-3-11-7(14)5-13/h2-5H2,1H3,(H,11,14)(H,15,16)
InChIKeyKOHFAPPBCHEUGD-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.48
Rot. Bonds2

About 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 80570160) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID80570160
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCCNC(=O)C2)sc1C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-6-8(9(15)16)17-10(12-6)13-4-2-3-11-7(14)5-13/h2-5H2,1H3,(H,11,14)(H,15,16)
InChIKeyKOHFAPPBCHEUGD-UHFFFAOYSA-N
XLogP0.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 68882034
2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568485
4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63626853
4-methyl-2-(2-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80570135
6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid
CID 114219796
methyl 2-(azocan-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570330
4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one
CID 65360969
4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one
CID 65366601
4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one
CID 67239791
4-methyl-2-(4-methyl-2-oxoimidazolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 66661593
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570720
4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 65363741

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid (CID 80570160) is 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCCNC(=O)C2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KOHFAPPBCHEUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-6-8(9(15)16)17-10(12-6)13-4-2-3-11-7(14)5-13/h2-5H2,1H3,(H,11,14)(H,15,16).
What are the key properties of 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80570160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).