[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol

C17H21N3O3S — CID 111468862

IUPAC[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol
SMILESCC1(CO)CCCC1NCc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N3O3S/c1-17(11-21)7-3-6-15(17)18-9-13-10-24-16(19-13)12-4-2-5-14(8-12)20(22)23/h2,4-5,8,10,15,18,21H,3,6-7,9,11H2,1H3
InChIKeyLFIKBDAGTGHGRB-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.36
Rot. Bonds6

About [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol

[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol (PubChem CID 111468862) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol
PubChem CID111468862
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol
SMILESCC1(CO)CCCC1NCc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N3O3S/c1-17(11-21)7-3-6-15(17)18-9-13-10-24-16(19-13)12-4-2-5-14(8-12)20(22)23/h2,4-5,8,10,15,18,21H,3,6-7,9,11H2,1H3
InChIKeyLFIKBDAGTGHGRB-UHFFFAOYSA-N
XLogP3.36
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol?
The IUPAC name of [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol (CID 111468862) is [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol.
What is the SMILES notation for [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol?
The canonical SMILES for [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol is CC1(CO)CCCC1NCc1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol?
The InChIKey is LFIKBDAGTGHGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(11-21)7-3-6-15(17)18-9-13-10-24-16(19-13)12-4-2-5-14(8-12)20(22)23/h2,4-5,8,10,15,18,21H,3,6-7,9,11H2,1H3.
What are the key properties of [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol?
[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol has a molecular weight of 347.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol is sourced from PubChem (CID 111468862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).