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

C14H18N2O2S — CID 54922955

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(C#CCCO)s1)C1CCCCC1
InChIInChI=1S/C14H18N2O2S/c17-9-5-4-8-12-10-15-14(19-12)16-13(18)11-6-2-1-3-7-11/h10-11,17H,1-3,5-7,9H2,(H,15,16,18)
InChIKeySXCULVQKFSWBLY-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.40
Rot. Bonds3

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (PubChem CID 54922955) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
PubChem CID54922955
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncc(C#CCCO)s1)C1CCCCC1
InChIInChI=1S/C14H18N2O2S/c17-9-5-4-8-12-10-15-14(19-12)16-13(18)11-6-2-1-3-7-11/h10-11,17H,1-3,5-7,9H2,(H,15,16,18)
InChIKeySXCULVQKFSWBLY-UHFFFAOYSA-N
XLogP2.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.40
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]cyclohexanecarboxamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (CID 54922955) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1ncc(C#CCCO)s1)C1CCCCC1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is SXCULVQKFSWBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-9-5-4-8-12-10-15-14(19-12)16-13(18)11-6-2-1-3-7-11/h10-11,17H,1-3,5-7,9H2,(H,15,16,18).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 278.38 g/mol, XLogP of 2.40, 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]cyclohexanecarboxamide is sourced from PubChem (CID 54922955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).