2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid

C17H16Cl2N4O4S — CID 162655876

IUPAC2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid
SMILESO=C(O)CNc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O4S/c18-10-2-1-9(3-11(10)19)21-15(26)13-14(20-4-12(24)25)22-16(28-13)23-5-17(6-23)7-27-8-17/h1-3,20H,4-8H2,(H,21,26)(H,24,25)
InChIKeyLNXMDUNKEKOPLF-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.04
Rot. Bonds6

About 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid

2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid (PubChem CID 162655876) has the molecular formula C17H16Cl2N4O4S and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid
PubChem CID162655876
Molecular FormulaC17H16Cl2N4O4S
Molecular Weight443.31 g/mol
Exact Mass442.03
IUPAC Name2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid
SMILESO=C(O)CNc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O4S/c18-10-2-1-9(3-11(10)19)21-15(26)13-14(20-4-12(24)25)22-16(28-13)23-5-17(6-23)7-27-8-17/h1-3,20H,4-8H2,(H,21,26)(H,24,25)
InChIKeyLNXMDUNKEKOPLF-UHFFFAOYSA-N
XLogP3.04
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid
CID 162674444
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
N-(3,4-dichlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 7293435
5-acetyl-N-(3,4-dichlorophenyl)thiophene-2-carboxamide
CID 9071635
N-(3,4-dichlorophenyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 46450785
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)acetamide
CID 54810250
2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270474
N-(3,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384752
[2-(3,4-dichloroanilino)-2-oxoethyl]carbamic acid
CID 71381636
N-(3,4-dichlorophenyl)-2-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109365492
N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604856
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid (CID 162655876) is 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid is O=C(O)CNc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid?
The InChIKey is LNXMDUNKEKOPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4S/c18-10-2-1-9(3-11(10)19)21-15(26)13-14(20-4-12(24)25)22-16(28-13)23-5-17(6-23)7-27-8-17/h1-3,20H,4-8H2,(H,21,26)(H,24,25).
What are the key properties of 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid?
2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid has a molecular weight of 443.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]amino]acetic acid is sourced from PubChem (CID 162655876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).