N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide

C17H20N2O3S — CID 110393760

IUPACN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCc1nc(-c2ccc(O)c(O)c2)cs1)C1CCCCC1
InChIInChI=1S/C17H20N2O3S/c20-14-7-6-12(8-15(14)21)13-10-23-16(19-13)9-18-17(22)11-4-2-1-3-5-11/h6-8,10-11,20-21H,1-5,9H2,(H,18,22)
InChIKeyMYFFZZFDFFUEBW-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.42
Rot. Bonds4

About N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide

N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide (PubChem CID 110393760) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
PubChem CID110393760
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC NameN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCc1nc(-c2ccc(O)c(O)c2)cs1)C1CCCCC1
InChIInChI=1S/C17H20N2O3S/c20-14-7-6-12(8-15(14)21)13-10-23-16(19-13)9-18-17(22)11-4-2-1-3-5-11/h6-8,10-11,20-21H,1-5,9H2,(H,18,22)
InChIKeyMYFFZZFDFFUEBW-UHFFFAOYSA-N
XLogP3.42
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 110393799
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]cyclohexanecarboxamide
CID 110351062
(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213828
(3S)-1-(2-methoxyacetyl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213594
(2S,3S)-2-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213534
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclohexanecarboxamide
CID 110728045
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110318230
(1S,3R,4R)-3-amino-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxycyclopentane-1-carboxamide
CID 154818526
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide
CID 177213583
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733842
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide
CID 177213743

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide (CID 110393760) is N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide is O=C(NCc1nc(-c2ccc(O)c(O)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide?
The InChIKey is MYFFZZFDFFUEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-14-7-6-12(8-15(14)21)13-10-23-16(19-13)9-18-17(22)11-4-2-1-3-5-11/h6-8,10-11,20-21H,1-5,9H2,(H,18,22).
What are the key properties of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide?
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide has a molecular weight of 332.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 110393760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).