N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H20N2OS — CID 71999210

IUPACN-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc(C(NC(=O)C2CC3C=CC2C3)C2CC2)n1
InChIInChI=1S/C16H20N2OS/c1-9-8-20-16(17-9)14(11-4-5-11)18-15(19)13-7-10-2-3-12(13)6-10/h2-3,8,10-14H,4-7H2,1H3,(H,18,19)
InChIKeyLWECAGKXHQOJAM-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.23
Rot. Bonds4

About N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 71999210) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID71999210
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1csc(C(NC(=O)C2CC3C=CC2C3)C2CC2)n1
InChIInChI=1S/C16H20N2OS/c1-9-8-20-16(17-9)14(11-4-5-11)18-15(19)13-7-10-2-3-12(13)6-10/h2-3,8,10-14H,4-7H2,1H3,(H,18,19)
InChIKeyLWECAGKXHQOJAM-UHFFFAOYSA-N
XLogP3.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 71999210) is N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1csc(C(NC(=O)C2CC3C=CC2C3)C2CC2)n1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LWECAGKXHQOJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-9-8-20-16(17-9)14(11-4-5-11)18-15(19)13-7-10-2-3-12(13)6-10/h2-3,8,10-14H,4-7H2,1H3,(H,18,19).
What are the key properties of N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 288.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 71999210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).