N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide

C16H16N2O2S — CID 60803347

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ncc(C#CCCO)s2)c1C
InChIInChI=1S/C16H16N2O2S/c1-11-6-5-8-14(12(11)2)15(20)18-16-17-10-13(21-16)7-3-4-9-19/h5-6,8,10,19H,4,9H2,1-2H3,(H,17,18,20)
InChIKeyXNIPTFLNSVSJBM-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.75
Rot. Bonds3

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide (PubChem CID 60803347) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide
PubChem CID60803347
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ncc(C#CCCO)s2)c1C
InChIInChI=1S/C16H16N2O2S/c1-11-6-5-8-14(12(11)2)15(20)18-16-17-10-13(21-16)7-3-4-9-19/h5-6,8,10,19H,4,9H2,1-2H3,(H,17,18,20)
InChIKeyXNIPTFLNSVSJBM-UHFFFAOYSA-N
XLogP2.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide (CID 60803347) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2ncc(C#CCCO)s2)c1C.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide?
The InChIKey is XNIPTFLNSVSJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-6-5-8-14(12(11)2)15(20)18-16-17-10-13(21-16)7-3-4-9-19/h5-6,8,10,19H,4,9H2,1-2H3,(H,17,18,20).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide has a molecular weight of 300.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 60803347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).