3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid

C22H21N3O4S — CID 162674444

IUPAC3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O4S/c26-18(27)8-7-17-19(30-21(24-17)25-10-22(11-25)12-29-13-22)20(28)23-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9H,7-8,10-13H2,(H,23,28)(H,26,27)
InChIKeyLOROVHBHFQSRDY-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.40
Rot. Bonds6

About 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid

3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 162674444) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID162674444
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O4S/c26-18(27)8-7-17-19(30-21(24-17)25-10-22(11-25)12-29-13-22)20(28)23-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9H,7-8,10-13H2,(H,23,28)(H,26,27)
InChIKeyLOROVHBHFQSRDY-UHFFFAOYSA-N
XLogP3.40
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[2-(4-methylpiperazin-1-yl)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]acetic acid
CID 162664514
2-amino-4-methyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide
CID 62794262
2-[2-methyl-5-(naphthalen-2-ylcarbamoyl)thiophen-3-yl]acetic acid
CID 854084
4-ethyl-N-(3-methylphenyl)-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134299
2,3,5,6-tetrafluoro-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-dicarboxamide
CID 5018859
(1R)-N-naphthalen-2-yl-2,2-diphenylcyclopropane-1-carboxamide
CID 7039734
N-naphthalen-2-yl-2,2-diphenylcyclopropane-1-carboxamide
CID 3098363
N-(4-acetamidophenyl)-4-butyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 51054339
3-chloro-N-naphthalen-2-ylphenanthro[9,10-b]thiophene-2-carboxamide
CID 10320895
N-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589452
2-[[2-(3-chlorophenoxy)-5-(naphthalen-2-ylcarbamoyl)-1,3-thiazol-4-yl]amino]-2-oxoacetic acid
CID 162648714

Frequently Asked Questions

What is the IUPAC name of 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid (CID 162674444) is 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is LOROVHBHFQSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-18(27)8-7-17-19(30-21(24-17)25-10-22(11-25)12-29-13-22)20(28)23-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9H,7-8,10-13H2,(H,23,28)(H,26,27).
What are the key properties of 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 423.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(naphthalen-2-ylcarbamoyl)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 162674444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).