2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H16N4O4S — CID 66375124

IUPAC2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C1CN(C(=O)NCCc2nc(C(=O)O)cs2)CCCN1
InChIInChI=1S/C12H16N4O4S/c17-9-6-16(5-1-3-13-9)12(20)14-4-2-10-15-8(7-21-10)11(18)19/h7H,1-6H2,(H,13,17)(H,14,20)(H,18,19)
InChIKeyOFDUAQLYZZXDOQ-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.08
Rot. Bonds4

About 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375124) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375124
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C1CN(C(=O)NCCc2nc(C(=O)O)cs2)CCCN1
InChIInChI=1S/C12H16N4O4S/c17-9-6-16(5-1-3-13-9)12(20)14-4-2-10-15-8(7-21-10)11(18)19/h7H,1-6H2,(H,13,17)(H,14,20)(H,18,19)
InChIKeyOFDUAQLYZZXDOQ-UHFFFAOYSA-N
XLogP-0.08
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106315688
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786
2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114411579
5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363801
4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 62897938
2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568485
4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-2-one
CID 66378570
2-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372505
2-[2-(piperidine-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374029
1-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122011316

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375124) is 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C1CN(C(=O)NCCc2nc(C(=O)O)cs2)CCCN1.
What is the InChIKey of 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OFDUAQLYZZXDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c17-9-6-16(5-1-3-13-9)12(20)14-4-2-10-15-8(7-21-10)11(18)19/h7H,1-6H2,(H,13,17)(H,14,20)(H,18,19).
What are the key properties of 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).