2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid

C26H42N2O5S — CID 170970049

IUPAC2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)CCCC1CCCCC(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C26H42N2O5S/c1-26(2,3)33-25(32)27-17-8-4-5-13-21(29)14-9-11-19-10-6-7-12-20(16-15-19)23-28-22(18-34-23)24(30)31/h18-20H,4-17H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyRNUGJTWRPFCJLC-UHFFFAOYSA-N
MW494.70 g/mol
LogP6.72
Rot. Bonds12

About 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid

2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 170970049) has the molecular formula C26H42N2O5S and a molecular weight of 494.70 g/mol. Its IUPAC name is 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid
PubChem CID170970049
Molecular FormulaC26H42N2O5S
Molecular Weight494.70 g/mol
Exact Mass494.28
IUPAC Name2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)CCCC1CCCCC(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C26H42N2O5S/c1-26(2,3)33-25(32)27-17-8-4-5-13-21(29)14-9-11-19-10-6-7-12-20(16-15-19)23-28-22(18-34-23)24(30)31/h18-20H,4-17H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyRNUGJTWRPFCJLC-UHFFFAOYSA-N
XLogP6.72
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
CID 65401658
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
CID 167230577
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 174210352
tert-butyl N-[2-[4-[(2-hydroxycyclohexyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 91652392
(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid
CID 10043598
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
tert-butyl N-[[(1S,3R)-3-(4-benzyl-1,3-thiazol-2-yl)cyclopentyl]methyl]carbamate
CID 163908479
(1-deuterio-2-methylpropan-2-yl) N-(3-cyclohexylpropyl)carbamate
CID 164901187
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate
CID 103880075
tert-butyl N-[5-[6-(cyclopentylamino)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102540471

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid (CID 170970049) is 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCCCCC(=O)CCCC1CCCCC(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RNUGJTWRPFCJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O5S/c1-26(2,3)33-25(32)27-17-8-4-5-13-21(29)14-9-11-19-10-6-7-12-20(16-15-19)23-28-22(18-34-23)24(30)31/h18-20H,4-17H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 494.70 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]cyclooctyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170970049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).