N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide

C14H21N3OS — CID 56875717

IUPACN-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(NC(=O)c1snnc1C(C)C)C1=CCCCC1
InChIInChI=1S/C14H21N3OS/c1-9(2)12-13(19-17-16-12)14(18)15-10(3)11-7-5-4-6-8-11/h7,9-10H,4-6,8H2,1-3H3,(H,15,18)
InChIKeyMHCUEJFVCBDOMD-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.28
Rot. Bonds4

About N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 56875717) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID56875717
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(NC(=O)c1snnc1C(C)C)C1=CCCCC1
InChIInChI=1S/C14H21N3OS/c1-9(2)12-13(19-17-16-12)14(18)15-10(3)11-7-5-4-6-8-11/h7,9-10H,4-6,8H2,1-3H3,(H,15,18)
InChIKeyMHCUEJFVCBDOMD-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 56875717) is N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(NC(=O)c1snnc1C(C)C)C1=CCCCC1.
What is the InChIKey of N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is MHCUEJFVCBDOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9(2)12-13(19-17-16-12)14(18)15-10(3)11-7-5-4-6-8-11/h7,9-10H,4-6,8H2,1-3H3,(H,15,18).
What are the key properties of N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexen-1-yl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 56875717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).