5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid

C29H32N2O6S — CID 125314623

IUPAC5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCCc2sc(-c3ccc4c(c3)C(=O)CCC4)nc2C(=O)O)cc1
InChIInChI=1S/C29H32N2O6S/c1-29(2,3)37-28(35)30-17-18-9-13-21(14-10-18)36-15-5-8-24-25(27(33)34)31-26(38-24)20-12-11-19-6-4-7-23(32)22(19)16-20/h9-14,16H,4-8,15,17H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyVKOGYANJTUAVRB-UHFFFAOYSA-N
MW536.65 g/mol
LogP6.06
Rot. Bonds9

About 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid

5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 125314623) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID125314623
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Name5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCCc2sc(-c3ccc4c(c3)C(=O)CCC4)nc2C(=O)O)cc1
InChIInChI=1S/C29H32N2O6S/c1-29(2,3)37-28(35)30-17-18-9-13-21(14-10-18)36-15-5-8-24-25(27(33)34)31-26(38-24)20-12-11-19-6-4-7-23(32)22(19)16-20/h9-14,16H,4-8,15,17H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyVKOGYANJTUAVRB-UHFFFAOYSA-N
XLogP6.06
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid
CID 59418671
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719862
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]carbamate
CID 54483858
3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
CID 175713513
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid (CID 125314623) is 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1ccc(OCCCc2sc(-c3ccc4c(c3)C(=O)CCC4)nc2C(=O)O)cc1.
What is the InChIKey of 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VKOGYANJTUAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-29(2,3)37-28(35)30-17-18-9-13-21(14-10-18)36-15-5-8-24-25(27(33)34)31-26(38-24)20-12-11-19-6-4-7-23(32)22(19)16-20/h9-14,16H,4-8,15,17H2,1-3H3,(H,30,35)(H,33,34).
What are the key properties of 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid?
5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 536.65 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 125314623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).