9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate

C23H20N2O3S — CID 170460227

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1nc(CO)cs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H20N2O3S/c26-13-16-15-29-22(25-16)11-5-6-12-24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10,15,21,26H,6,12-14H2,(H,24,27)
InChIKeyUUVDFFBTQKZVEM-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.92
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate (PubChem CID 170460227) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate
PubChem CID170460227
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1nc(CO)cs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H20N2O3S/c26-13-16-15-29-22(25-16)11-5-6-12-24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10,15,21,26H,6,12-14H2,(H,24,27)
InChIKeyUUVDFFBTQKZVEM-UHFFFAOYSA-N
XLogP3.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(6-hydrazinyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460536
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
CID 170460160
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 170460811
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynyl]carbamate
CID 170460168
9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
CID 170460123
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460613

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate (CID 170460227) is 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate is O=C(NCCC#Cc1nc(CO)cs1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate?
The InChIKey is UUVDFFBTQKZVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-13-16-15-29-22(25-16)11-5-6-12-24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10,15,21,26H,6,12-14H2,(H,24,27).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate has a molecular weight of 404.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 170460227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).